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Materials Square Customer Agreement

This Materials Square Customer Agreement (this “Agreement”) contains the terms and conditions that govern your access to and use of the “Materials Square” Service Offerings (as defined below) and is an agreement between Virtual Lab, Inc. (“Virtual Lab,” “we,” “us,” or “our”) and you or the entity you represent (“you” or "your"). This Agreement takes effect when you click an “Sign In” button or, if earlier, when you use any of the Service Offerings (the “Effective Date”). You represent to us that you are lawfully able to enter into contracts (e.g., you are not a minor). If you are entering into this Agreement for an entity, such as the company you work for, you represent to us that you have legal authority to bind that entity.

1. Use of the Service Offerings.

1.1 Generally.You may access and use the Service Offerings in accordance with this Agreement. Service Terms apply to certain Service Offerings. You will comply with the terms of this Agreement and all laws, rules and regulations applicable to your use of the Service Offerings.

1.2 Your Account.To access the Services, you must have an “Materials Square” account associated with a valid email address and a valid form of payment. Unless explicitly permitted by the Service Terms, you will only create one account per email address.

1.3 Third-Party Content.Third-Party Content may be used by you at your election. Third-Party Content is governed by this Agreement and, if applicable, separate terms and conditions accompanying such Third-Party Content, which terms and conditions may include separate fees and charges.

2. Changes.

2.1 To the Service Offerings. We may change or discontinue any or all of the Service Offerings or change or remove functionality of any or all of the Service Offerings from time to time. We will notify you of any material change to or discontinuation of the Service Offerings.

3. Security and Data Privacy.

3.1 Security. Without limiting Section 10 or your obligations under Section 4.2, we will implement reasonable and appropriate measures designed to help you secure Your Content against accidental or unlawful loss, access or disclosure.

3.2 Data Privacy. You consent to the storage of Your Content in, and transfer of Your Content into, the “Amazon Web Services” Server in which we have an account(“Materials Square Storage”). We will not access or use Your Content except as necessary to maintain or provide the Service Offerings, or as necessary to comply with the law or a binding order of a governmental body. We will not (a) disclose Your Content to any government or third party or (b) subject to Section 3.3, move Your Content from the “Materials Square Storage”; except in each case as necessary to comply with the law or a binding order of a governmental body. Unless it would violate the law or a binding order of a governmental body, we will give you notice of any legal requirement or order referred to in this Section 3.2. We will only use your Account Information in accordance with the Privacy Policy, and you consent to such usage. The Privacy Policy does not apply to Your Content.

3.3 Service Attributes. To provide billing and administration services, we may process Service Attributes in the Virtual Lab. To provide you with support services initiated by you and investigate fraud, abuse or violations of this Agreement, we may process Service Attributes where we maintain our support and investigation personnel.

4. Your Responsibilities.

4.1 Your Accounts.Except to the extent caused by our breach of this Agreement, (a) you are responsible for all activities that occur under your account, regardless of whether the activities are authorized by you or undertaken by you, your employees or a third party (including your contractors, agents or End Users), and (b) we and our affiliates are not responsible for unauthorized access to your account.

4.2 Your Content. You will ensure that Your Content, Your Submissions and Your and End Users’ use of Your Content, Your Submissions or the Service Offerings will not violate any of the Policies or any applicable law. You are solely responsible for the development, content, operation, maintenance, and use of Your Content and Your Submissions.

4.3 Your Security and Backup. You are responsible for properly configuring and using the Service Offerings and otherwise taking appropriate action to secure, protect and backup your accounts and Your Content in a manner that will provide appropriate security and protection, which might include use of encryption to protect Your Content from unauthorized access and routinely archiving Your Content.

4.4 Log-In Credentials and Account Keys. “Materials Square” log-in credentials and private keys generated by the Services are for your internal use only and you will not sell, transfer or sublicense them to any other entity or person, except that you may disclose your private key to your agents and subcontractors performing work on your behalf.

5. Fees and Payment.

5.1 Service Fees. We calculate and bill fees and charges hourly. We may bill you more frequently for fees accrued if we suspect that your account is fraudulent or at risk of non-payment. You will pay us the applicable fees and charges for use of the Service Offerings as using one of the payment methods we support. All amounts payable by you under this Agreement will be paid to us without setoff or counterclaim, and without any deduction or withholding. Fees and charges for any new Service or new feature of a Service will be effective when we post updated fees and charges on the “Materials Square” Site, unless we expressly state otherwise in a notice. We may increase or add new fees and charges for any existing Services you are using by giving you at least 15 days’ prior notice. We may elect to charge you interest at the rate of 1.5% per month (or the highest rate permitted by law, if less) on all late payments.

5.2 Taxes. Each party will be responsible, as required under applicable law, for identifying and paying all taxes and other governmental fees and charges (and any penalties, interest, and other additions thereto) that are imposed on that party upon or with respect to the transactions and payments under this Agreement. All fees payable by you are exclusive of Indirect Taxes. We may charge and you will pay applicable Indirect Taxes that we are legally obligated or authorized to collect from you. You will provide such information to us as reasonably required to determine whether we are obligated to collect Indirect Taxes from you. We will not collect, and you will not pay, any Indirect Tax for which you furnish us a properly completed exemption certificate or a direct payment permit certificate for which we may claim an available exemption from such Indirect Tax. All payments made by you to us under this Agreement will be made free and clear of any deduction or withholding, as may be required by law. If any such deduction or withholding (including but not limited to cross-border withholding taxes) is required on any payment, you will pay such additional amounts as are necessary so that the net amount received by us is equal to the amount then due and payable under this Agreement. We will provide you with such tax forms as are reasonably requested in order to reduce or eliminate the amount of any withholding or deduction for taxes in respect of payments made under this Agreement.

6. Temporary Suspension.

6.1 Generally. We may suspend your or any End User’s right to access or use any portion or all of the Service Offerings immediately upon notice to you if we determine:

(a) your or an End User’s use of the Service Offerings (i) poses a security risk to the Service Offerings or any third party, (ii) could adversely impact our systems, the Service Offerings or the systems or Content of any other “Materials Square” customer, (iii) could subject us, our affiliates, or any third party to liability, or (iv) could be fraudulent;

(b) you are, or any End User is, in breach of this Agreement;

(d) you have ceased to operate in the ordinary course, made an assignment for the benefit of creditors or similar disposition of your assets, or become the subject of any bankruptcy, reorganization, liquidation, dissolution or similar proceeding.

6.2 Effect of Suspension. If we suspend your right to access or use any portion or all of the Service Offerings. You remain responsible for all fees and charges you incur during the period of suspension.

7. Term; Termination.

7.1 Term. The term of this Agreement will commence on the Effective Date and will remain in effect until terminated under this Section 7. Any notice of termination of this Agreement by either party to the other must include a Termination Date that complies with the notice periods in Section 7.2.

7.2 Termination.

(a) Termination for Convenience. You may terminate this Agreement for any reason by providing us notice and closing your account for all Services for which we provide an account closing mechanism. We may terminate this Agreement for any reason by providing you at least 15 days’ advance notice.

(b) Termination for Cause.

(i) By Either Party. Either party may terminate this Agreement for cause if the other party is in material breach of this Agreement and the material breach remains uncured for a period of 15 days from receipt of notice by the other party. No later than the Termination Date, you will close your account.

(ii) By Us. We may also terminate this Agreement immediately upon notice to you (A) for cause if we have the right to suspend under Section 6, (B) if our relationship with a third-party partner who provides software or other technology we use to provide the Service Offerings expires, terminates or requires us to change the way we provide the software or other technology as part of the Services, or (C) in order to comply with the law or requests of governmental entities.

7.3 Effect of Termination.

(a) Generally. Upon the Termination Date:

(i) except as provided in Section 7.3(b), all your rights under this Agreement immediately terminate;

(ii) you remain responsible for all fees and charges you have incurred through the Termination Date and are responsible for any fees and charges you incur during the post-termination period described in Section 7.3(b);

(iii) you will immediately return or, if instructed by us, destroy all “Materials Square” Content in your possession; and

(iv) Sections 4.1, 5, 7.3, 8 (except the license granted to you in Section 8.4), 9, 10, 11, 13 and 14 will continue to apply in accordance with their terms.

(b) Post-Termination. Unless we terminate your use of the Service Offerings pursuant to Section 7.2(b), during the 15 days following the Termination Date:

(i) we will not take action to remove from the “Materials Square” systems any of Your Content as a result of the termination; and

(ii) we will allow you to retrieve Your Content from the Services only if you have paid all amounts due under this Agreement.

For any use of the Services after the Termination Date, the terms of this Agreement will apply and you will pay the applicable fees at the rates under Section 5.

8. Proprietary Rights.

8.1 Your Content. Except as provided in this Section 8, we obtain no rights under this Agreement from you (or your licensors) to Your Content. You consent to our use of Your Content to provide the Service Offerings to you and any End Users.

8.2 Your Submissions. Your Submissions will be governed by the terms of the Apache License, Version 2.0, unless you request and we consent in writing to another license supported by us.

8.3 Adequate Rights.You represent and warrant to us that: (a) you or your licensors own all right, title, and interest in and to Your Content, Your Submissions and Suggestions; (b) you have all rights in Your Content, Your Submissions and Suggestions necessary to grant the rights contemplated by this Agreement; and (c) none of Your Content, Your Submissions or End Users’ use of Your Content, Your Submissions or the Service Offerings will violate the Acceptable Use Policy.

8.4 Service Offerings License. We or our licensors own all right, title, and interest in and to the Service Offerings, and all related technology and intellectual property rights. Subject to the terms of this Agreement, we grant you a limited, revocable, non-exclusive, non-sublicensable, non-transferrable license to do the following: (a) access and use the Services solely in accordance with this Agreement; and (b) copy and use the “Materials Square” Content solely in connection with your permitted use of the Services. Except as provided in this Section 8.4, you obtain no rights under this Agreement from us, our affiliates or our licensors to the Service Offerings, including any related intellectual property rights. Some “Materials Square” Content and Third-Party Content may be provided to you under a separate license, such as the Apache License, Version 2.0, or other open source license. In the event of a conflict between this Agreement and any separate license, the separate license will prevail with respect to the “Materials Square” Content or Third-Party Content that is the subject of such separate license.

8.5 License Restrictions. Neither you nor any End User will use the Service Offerings in any manner or for any purpose other than as expressly permitted by this Agreement. Neither you nor any End User will, or will attempt to (a) modify, distribute, alter, tamper with, repair, or otherwise create derivative works of any Content included in the Service Offerings (except to the extent Content included in the Service Offerings is provided to you under a separate license that expressly permits the creation of derivative works), (b) reverse engineer, disassemble, or decompile the Service Offerings or apply any other process or procedure to derive the source code of any software included in the Service Offerings (except to the extent applicable law doesn’t allow this restriction), (c) access or use the Service Offerings in a way intended to avoid incurring fees or exceeding usage limits or quotas, or (d) resell or sublicense the Service Offerings. During and after the Term, you will not assert, nor will you authorize, assist, or encourage any third party to assert, any intellectual property infringement claim regarding any Service Offerings you have used. You may only use the “Materials Square” Marks in accordance with the Trademark Use Guidelines. You will not misrepresent or embellish the relationship between us and you (including by expressing or implying that we support, sponsor, endorse, or contribute to you or your business endeavors). You will not imply any relationship or affiliation between us and you except as expressly permitted by this Agreement.

8.6 Suggestions. If you provide any Suggestions to us or our affiliates, we and our affiliates will be entitled to use the Suggestions without restriction. You hereby irrevocably assign to us all right, title, and interest in and to the Suggestions and agree to provide us any assistance we require to document, perfect, and maintain our rights in the Suggestions.

9. Indemnification.

9.1 General.You will defend, indemnify, and hold harmless us, our affiliates and licensors, and each of their respective employees, officers, directors, and representatives from and against any Losses arising out of or relating to any third-party claim concerning: (a) your or any End Users’ use of the Service Offerings (including any activities under your “Materials Square” account and use by your employees and personnel); (b) breach of this Agreement or violation of applicable law by you, End Users, Your Content or Your Submissions; (c) Your Content or Your Submissions or the combination of Your Content or Your Submissions with other applications, content or processes, including any claim involving alleged infringement or misappropriation of third-party rights by Your Content or Your Submissions, or by the use, development, design, production, advertising or marketing of Your Content or Your Submissions; or (d) a dispute between you and any End User. You will reimburse us for reasonable attorneys’ fees, as well as our employees’ and contractors’ time and materials spent responding to any third party subpoena or other compulsory legal order or process associated with third party claims described in (a) through (d) above at our then-current hourly rates.

9.2 Process. We will promptly notify you of any claim subject to Section 9.1, but our failure to promptly notify you will only affect your obligations under Section 9.1 to the extent that our failure prejudices your ability to defend the claim. You may: (a) use counsel of your own choosing (subject to our written consent) to defend against any claim; and (b) settle the claim as you deem appropriate, provided that you obtain our prior written consent before entering into any settlement. We may also assume control of the defense and settlement of the claim at any time.

10. Disclaimers.

THE SERVICE OFFERINGS ARE PROVIDED “AS IS.” EXCEPT TO THE EXTENT PROHIBITED BY LAW, OR TO THE EXTENT ANY STATUTORY RIGHTS APPLY THAT CANNOT BE EXCLUDED, LIMITED OR WAIVED, WE AND OUR AFFILIATES AND LICENSORS (A) MAKE NO REPRESENTATIONS OR WARRANTIES OF ANY KIND, WHETHER EXPRESS, IMPLIED, STATUTORY OR OTHERWISE REGARDING THE SERVICE OFFERINGS OR THE THIRD-PARTY CONTENT, AND (B) DISCLAIM ALL WARRANTIES, INCLUDING ANY IMPLIED OR EXPRESS WARRANTIES (I) OF MERCHANTABILITY, SATISFACTORY QUALITY, FITNESS FOR A PARTICULAR PURPOSE, NON-INFRINGEMENT, OR QUIET ENJOYMENT, (II) ARISING OUT OF ANY COURSE OF DEALING OR USAGE OF TRADE, (III) THAT THE SERVICE OFFERINGS OR THIRD-PARTY CONTENT WILL BE UNINTERRUPTED, ERROR FREE OR FREE OF HARMFUL COMPONENTS, AND (IV) THAT ANY CONTENT WILL BE SECURE OR NOT OTHERWISE LOST OR ALTERED.

11. Limitations of Liability.

WE AND OUR AFFILIATES AND LICENSORS WILL NOT BE LIABLE TO YOU FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, CONSEQUENTIAL OR EXEMPLARY DAMAGES (INCLUDING DAMAGES FOR LOSS OF PROFITS, REVENUES, CUSTOMERS, OPPORTUNITIES, GOODWILL, USE, OR DATA), EVEN IF A PARTY HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGES. FURTHER, NEITHER WE NOR ANY OF OUR AFFILIATES OR LICENSORS WILL BE RESPONSIBLE FOR ANY COMPENSATION, REIMBURSEMENT, OR DAMAGES ARISING IN CONNECTION WITH: (A) YOUR INABILITY TO USE THE SERVICES, INCLUDING AS A RESULT OF ANY (I) TERMINATION OR SUSPENSION OF THIS AGREEMENT OR YOUR USE OF OR ACCESS TO THE SERVICE OFFERINGS, (II) OUR DISCONTINUATION OF ANY OR ALL OF THE SERVICE OFFERINGS, OR, (III) ANY UNANTICIPATED OR UNSCHEDULED DOWNTIME OF ALL OR A PORTION OF THE SERVICES FOR ANY REASON; (B) THE COST OF PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; (C) ANY INVESTMENTS, EXPENDITURES, OR COMMITMENTS BY YOU IN CONNECTION WITH THIS AGREEMENT OR YOUR USE OF OR ACCESS TO THE SERVICE OFFERINGS; OR (D) ANY UNAUTHORIZED ACCESS TO, ALTERATION OF, OR THE DELETION, DESTRUCTION, DAMAGE, LOSS OR FAILURE TO STORE ANY OF YOUR CONTENT OR OTHER DATA. IN ANY CASE, OUR AND OUR AFFILIATES’ AND LICENSORS’ AGGREGATE LIABILITY UNDER THIS AGREEMENT WILL NOT EXCEED THE AMOUNT YOU ACTUALLY PAY US UNDER THIS AGREEMENT FOR THE SERVICE THAT GAVE RISE TO THE CLAIM DURING THE 12 MONTHS BEFORE THE LIABILITY AROSE.

12. Modifications to the Agreement.

We may modify this Agreement (including any Policies) at any time by posting a revised version on the “Materials Square” Site or by otherwise notifying you in accordance with Section 13.10; provided. By continuing to use the Service Offerings after the effective date of any modifications to this Agreement, you agree to be bound by the modified terms. It is your responsibility to check the “Materials Square” Site regularly for modifications to this Agreement. We last modified this Agreement on the date listed at the end of this Agreement.

13. Miscellaneous.

13.1 Assignment. You will not assign or otherwise transfer this Agreement or any of your rights and obligations under this Agreement, without our prior written consent. Any assignment or transfer in violation of this Section 13.1 will be void. Subject to the foregoing, this Agreement will be binding upon, and inure to the benefit of the parties and their respective permitted successors and assigns.

13.2 Entire Agreement.This Agreement incorporates the Policies by reference and is the entire agreement between you and us regarding the subject matter of this Agreement. This Agreement supersedes all prior or contemporaneous representations, understandings, agreements, or communications between you and us, whether written or verbal, regarding the subject matter of this. We will not be bound by, and specifically object to, any term, condition or other provision that is different from or in addition to the provisions of this Agreement (whether or not it would materially alter this Agreement) including for example, any term, condition or other provision (a) submitted by you in any order, receipt, acceptance, confirmation, correspondence or other document, (b) related to any online registration, response to any Request for Bid, Request for Proposal, Request for Information, or other questionnaire, or (c) related to any invoicing process that you submit or require us to complete. If the terms of this document are inconsistent with the terms contained in any Policy, the terms contained in this document will control, except that the Service Terms will control over this document.

13.3 Force Majeure.We and our affiliates will not be liable for any delay or failure to perform any obligation under this Agreement where the delay or failure results from any cause beyond our reasonable control, including acts of God, labor disputes or other industrial disturbances, electrical or power outages, utilities or other telecommunications failures, earthquake, storms or other elements of nature, blockages, embargoes, riots, acts or orders of government, acts of terrorism, or war.

13.4 Governing Law. The laws of Rebublic of Korea, without reference to conflict of law rules, govern this Agreement and any dispute of any sort that might arise between you and us. The United Nations Convention for the International Sale of Goods does not apply to this Agreement.

13.5 Disputes. Any dispute or claim relating in any way to your use of the Service Offerings, or to any products or services sold or distributed by Virtual Lab will be resolved in Seoul Central District court of Rebublic of Korea. We and you agree that any dispute resolution proceedings will be conducted only on an individual basis and not in a class, consolidated or representative action. Subject to Section 8.5, we and you both agree that you or we may bring suit in court to enjoin infringement or other misuse of intellectual property rights.

13.6 Trade Compliance.In connection with this Agreement, each party will comply with all applicable import, re-import, sanctions, anti-boycott, export, and re-export control laws and regulations, including all such laws and regulations that apply to a company of Rebulic of Korea.

13.7 Independent Contractors; Non-Exclusive Rights. We and you are independent contractors, and this Agreement will not be construed to create a partnership, joint venture, agency, or employment relationship. Neither party, nor any of their respective affiliates, is an agent of the other for any purpose or has the authority to bind the other. Both parties reserve the right (a) to develop or have developed for it products, services, concepts, systems, or techniques that are similar to or compete with the products, services, concepts, systems, or techniques developed or contemplated by the other party, and (b) to assist third party developers or systems integrators who may offer products or services which compete with the other party’s products or services.

13.8 Language.All communications and notices made or given pursuant to this Agreement must be in the English language. If we provide a translation of the English language version of this Agreement, the English language version of the Agreement will control if there is any conflict.

13.9 Confidentiality and Publicity. You may use “Materials Square” Confidential Information only in connection with your use of the Service Offerings as permitted under this Agreement. You will not disclose “Materials Square” Confidential Information during the Term or at any time during the 5-year period following the end of the Term. You will take all reasonable measures to avoid disclosure, dissemination or unauthorized use of “Materials Square” Confidential Information, including, at a minimum, those measures you take to protect your own confidential information of a similar nature. You will not issue any press release or make any other public communication with respect to this Agreement or your use of the Service Offerings.

13.10 Notice.

(a) To You. We may provide any notice to you under this Agreement by: (i) posting a notice on the “Materials Square” Site; or (ii) sending a message to the email address then associated with your account. Notices we provide by posting on the “Materials Square” Site will be effective upon posting and notices we provide by email will be effective when we send the email. It is your responsibility to keep your email address current. You will be deemed to have received any email sent to the email address then associated with your account when we send the email, whether or not you actually receive the email.

(b) To Us. To give us notice under this Agreement, you must contact Virtual Lab as follows: (i) by telephone to +82-2-3293-0204 ; or (ii) by personal delivery, overnight courier or registered or certified mail to Virtual Lap, Inc., (02792) 961c H-1, Hwarang-ro 14-gil, Seongbuk-gu, Seoul, Rebulic of Korea. We may update the telephone number or address for notices to us by posting a notice on the “Materials Square” Site. Notices provided by personal delivery will be effective immediately. Notices provided by facsimile transmission or overnight courier will be effective one business day after they are sent. Notices provided registered or certified mail will be effective three business days after they are sent.

13.11 No Third-Party Beneficiaries. Except as set forth in Section 9.1, this Agreement does not create any third-party beneficiary rights in any individual or entity that is not a party to this Agreement.

13.12 Government of Republic of Korea Rights. The Service Offerings are provided to the Government of Republic of Korea as “commercial items,” “commercial computer software,” “commercial computer software documentation,” and “technical data” with the same rights and restrictions generally applicable to the Service Offerings. If you are using the Service Offerings on behalf of the Government of Republic of Korea and these terms fail to meet the needs of the Government of Republic of Korea or are inconsistent in any respect with the law of Republic of Korea, you will immediately discontinue your use of the Service Offerings.

13.13 No Waivers. The failure by us to enforce any provision of this Agreement will not constitute a present or future waiver of such provision nor limit our right to enforce such provision at a later time. All waivers by us must be in writing to be effective.

13.14 Severability. If any portion of this Agreement is held to be invalid or unenforceable, the remaining portions of this Agreement will remain in full force and effect. Any invalid or unenforceable portions will be interpreted to effect and intent of the original portion. If such construction is not possible, the invalid or unenforceable portion will be severed from this Agreement but the rest of the Agreement will remain in full force and effect.

14. Definitions.

“Account Information” includes names, usernames, phone numbers, email addresses and billing information associated with your “Materials Square” account.

“API” means an application program interface.

“Materials Square Confidential Information” means all nonpublic information disclosed by us, our affiliates, business partners or our or their respective employees, contractors or agents that is designated as confidential or that, given the nature of the information or circumstances surrounding its disclosure, reasonably should be understood to be confidential. “Materials Square” Confidential Information includes: (a) nonpublic information relating to our or our affiliates or business partners’ technology, customers, business plans, promotional and marketing activities, finances and other business affairs; (b) third-party information that we are obligated to keep confidential; and (c) the nature, content and existence of any discussions or negotiations between you and us or our affiliates. “Materials Square” Confidential Information does not include any information that: (i) is or becomes publicly available without breach of this Agreement; (ii) can be shown by documentation to have been known to you at the time of your receipt from us; (iii) is received from a third party who did not acquire or disclose the same by a wrongful or tortious act; or (iv) can be shown by documentation to have been independently developed by you without reference to the “Materials Square” Confidential Information.

“Materials Square Content”means Content we or any of our affiliates make available in connection with the Services or on the “Materials Square” Site to allow access to and use of the Services, including APIs; WSDLs; Documentation; sample code; software libraries; command line tools; proofs of concept; templates; and other related technology (including any of the foregoing that are provided by our personnel). “Materials Square” Content does not include the Services or Third-Party Content.

“Materials Square Marks” means any trademarks, service marks, service or trade names, logos, and other designations of “Materials Square” and its affiliates that we may make available to you in connection with this Agreement.

“Materials Square Site” means https://www.materialssquare.com (and any successor or related site designated by us), as may be updated by us from time to time.

“Content” means software (including machine images), data, text, audio, video or images.

“Documentation” means the user guides and admin guides (in each case exclusive of content referenced via hyperlink) for the Services located at https://docs.materialssquare.com (and any successor or related locations designated by us), as such user guides and admin guides may be updated by Virtual Lab from time to time.

“Indirect Taxes”means applicable taxes and duties, including, without limitation, VAT, Service Tax, GST, excise taxes, sales and transactions taxes, and gross receipts tax.

“Losses” means any claims, damages, losses, liabilities, costs, and expenses (including reasonable attorneys’ fees).

“Policies” means the Acceptable Use Policy, Privacy Policy, the Site Terms, the Service Terms, the Trademark Use Guidelines, all restrictions described in the “Materials Square” Content and on the “Materials Square” Site, and any other policy or terms referenced in or incorporated into this Agreement, but does not include whitepapers or other marketing materials referenced on the “Materials Square” Site.

“Privacy Policy”means the privacy policy located at http://www.materialssquare.com/privacy (and any successor or related locations designated by us), as it may be updated by us from time to time.

“Service” means each of the services made available by us or our affiliates, including those web services described in the Service Terms. Services do not include Third-Party Content.

“Service Attributes” means Service usage data related to your account, such as resource identifiers, metadata tags, security and access roles, rules, usage policies, permissions, usage statistics and analytics.

“Service Offerings”means the Services (including associated APIs), the “Materials Square” Content, the “Materials Square” Marks, and any other product or service provided by us under this Agreement. Service Offerings do not include Third-Party Content.

“Suggestions”means all suggested improvements to the Service Offerings that you provide to us.

“Term” means the term of this Agreement described in Section 7.1.

“Termination Date” means the effective date of termination provided in accordance with Section 7, in a notice from one party to the other.

“Third-Party Content” means Content made available to you by any third party on the “Materials Square” Site or in conjunction with the Services.

“Your Content” means Content that you or any End User transfers to us for processing, storage or hosting by the Services in connection with your “Materials Square” account and any computational results that you or any End User derive from the foregoing through their use of the Services.

“Your Submissions” means Content that you post or otherwise submit to developer forums, sample code repositories, public data repositories, or similar community-focused areas of the “Materials Square” Site, or any other part of the “Materials Square” Site that allows third parties to make available software, products or data.

Enforced May 8, 2017

Appendix

Tutorial video MatSQ provides a tutorial video for users who are not familiar with the service.

Vimeo

YouTube

To Prepare a Calculation Model
Density Functional Theory (DFT)
How would you simulate materials used in your research with DFT? DFT can compute electronic structures for only a few to dozens of models because of the limitations of computing performance. Periodic boundary conditions were introduced as a way of overcoming these limitations and simulating a bulk condition similar to the macroscopic system. In periodic boundary conditions, a material is defined as follows:

In periodic boundary conditions, a structure is repeated infinitely, so a silicon unit cell with eight atoms, a silicon supercell with 32 atoms, and a silicon bulk are theoretically identical. Moreover, because atoms are repeated by the space-group rules within the unit cell, silicon unit cells can be modeled only with the following information:

The computer recognizes a calculation model with a view that the structure shown on Structure Builder is repeated infinitely. If the cell size increases because of increased vacuum, the vacuum is recognized as repetitive, and the calculation is performed in the vacuum space too, so the amount of computation also increases. Roughly speaking, computational cost is proportional to V ^N (2 < N < 3), as the number of basis functions (plane waves) proportional to the volume of periodic unit cell. If you add a vacuum to model an atom, molecule, or slab structure, it is appropriate to have 10 to 15 Å clearance with the next repetitive model. You can check the repetitive structure by ticking "Ghost" in the right-click menu in the Visualizer Canvas of Structure Builder.

Helpful links
You can obtain the information or structure file required for unit cell modeling at the following link:

Quantum Espresso
The following section gives a brief introduction to Quantum Espresso (QE), one of the DFT codes available on Materials Squire to run materials simulations. To understand in detail how Quantum Espresso works and what it can do, we recommend reading the documentation provided at www.quantum-espresso.org.

What is Quantum Espresso?
Quantum Espresso is an integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on the density-functional theory (DFT), plane waves, and pseudopotentials.

Integrated suite. The Quantum Espresso package is an expandable distribution of related packages. Two core packages for DFT electronic structure calculations, PWscf (Plane Wave self-consistent field), and CP (Car-Parrinello Molecular Dynamics) are supplemented by various packages for specialized applications as well as plug-ins. For more information on all packages, refer to the Quantum Espresso official user guide .
Open-source. Quantum Espresso provides open-source software packages. This means that everyone can study, expand, and modify the source code, allowing for continuous improvement.
Density functional theory. The theory behind Quantum Espresso’s algorithm for electronic structure calculations and materials modeling is determined by the Kohn-Sham density functional theory (KS-DFT). In other words, the code implements the common iterative self-consistent method to solve the Kohn-Sham equations.
Plane waves (PW). To perform materials simulations by a computer, we must expand functions like the wave function or the electron density in a basis set. Quantum Espresso uses plane waves as a basis set under the Bloch’s theorem. For the Gamma point, it is a Fourier series expansion of functions. A finite number of expansion coefficients, which is required for computation, can be achieved by an energy cutoff (ecutwfc, ecutrho).
Pseudopotentials (PP). Pseudopotentials are used to smoothen the Coulomb potential by atomic nucleis, resulting in fewer plane waves, without affecting the result too much. Quantum Espresso allows the use of various pseudopotentials (norm-conserving, ultrasoft, PAW). Choosing the pseudopotential for a given system is a science in itself. Refer to the Quantum Espresso documentation for further information.

Quantum Espresso is written mostly in Fortran-90. The code enables parallel computing.

What can Quantum Espresso do?
Based on DFT, Quantum Espresso has numerous applications, ranging from ground-state energy calculations and structural optimization to molecular dynamics as well as the modeling of response and spectroscopic properties. DFT simulations can be done on any crystal structure or supercell, which features some form of periodicity. Furthermore, Quantum Espresso works for insulators, semiconductors, and metals, offering different options for k-point sampling as well as smearing of energy states. To speed up computations, Quantum Espresso can deal with various pseudopotentials and approximate exchange-correlation functionals. For more information, visit the Quantum Espresso website .

Quantum Espresso input
The Quantum Espresso input script contains all information about the system of interest and defines the calculation process. The information consists of the namelist and input_cards. The following figure shows the general syntax of the input script.

The Quantum Espresso code is a collection of input variables, which specify all information in a definitive format. Input variables can be real, integer, or character (string) values and must be entered in the syntax shown below. If an input parameter is not explicitly stated in the input script, it will be assigned with the default value. Refer to the Quantum Espresso pw.x description to see a complete set of input variables used in the PWscf (pw.x) calculations.

Namelists
There are three mandatory namelists in the PWscf package:

&CONTROL It lists input variables that control the calculation process or determine the number of I/O. Examples include the calculation type, information amount (verbosity), and directory.
&SYSTEM It includes input variables that determine the calculation system such as the number of atoms, Bravais lattice index, cutoff energies, and smearing methods.
&ELECTRONS It controls the algorithms used to reach the self-consistent solution of Kohn-Sham equations. Examples include the convergence threshold for self-consistency and mixing beta.

In addition to the above mandatory namelists, some calculations require the following namelists:

&IONS If the nuclei of the system are allowed to move in a calculation, this namelist contains necessary variables to control their motion. Variable atomic positions occur in molecular dynamics or structural relaxation computations.
&CELL Similar to &IONS, this namelist must be included for calculations with variable cell dimensions.

Quantum Espresso reads namelists in a specific order, whereas keywords (variables, keywords, tags) in each namelist can be inserted in an arbitrary order. Unnecessary namelists, such as &CELL in an scf calculation, is ignored.

Input_cards
For some input data, such as atomic coordinates, it is inconvenient to write it in the namelist syntax. To make life easier, Quantum Espresso, therefore, features input_cards that allow you to enter data in a more practical format. There are three mandatory input_cards to be entered:

ATOMIC_SPECIES Lists the name, mass, and PP of the atomic species included in a calculation model
ATOMIC_POSITIONS Lists the name and coordinates of all atoms in a calculation model
K_POINTS Refers to the k-point grid and shift information, which are used to determine the number of k-points to be sampled in each lattice direction

CELL_PARAMETERS and OCCUPATIONS input cards do not have a specific order, but the data in each input card must follow a specific format to be read correctly. The following figure displays an example of the input script used in a graphene unit cell model. For more information on the input_card, refer to the PWscf input description .

Helpful links
The following links might be helpful to learn more about Quantum Espresso:

To Learn about Quantum Espresso inputs

PWscf (pw.x)

&CONTROL

Parameter	Value		Description
Calculation type	scf		It performs self-consistent field calculations without affecting the atoms’ position. Namelists &IONS and &CELL are ignored in calculations. An iterative solution process runs to calculate the total energy, forces, and stresses.
	relax		In a relax calculation, the atoms are allowed to move to find their minimum energy (structural optimization). Includes geometric optimization steps and iterative self-consistent field calculations.
	vc-relax		It optimizes the structure for the atom position and the cell. The cell shape (angles, lattice constants) may change to find the optimized structure. It also includes geometric optimization steps and iterative self-consistent field calculations.
	(vc-)md		It calculates molecular dynamics with DFT. (ab-initio MD, AIMD)
	restart	nscf	It performs non-scf calculations. Using this scheme, you make a single step calculation with the superposition of atomic orbitals. In contrast with the scf calculation, unoccupied electron states are also considered. Therefore, an nscf calculation is an economical choice for calculations that require a large k-point sampling.
	restart	bands	It calculates only the Kohn-Sham states for the given set of k-points.
Max scf steps	It determines the maximum number of scf algorithm runs until convergence is reached (scf is fixed to 1 unconditionally).
Information amount	low		Default
Information amount	high		It adds detailed information about k-points or the character table to a job.stdout file.
Force threshold	It is the convergence threshold for the force to an ionic minimization. Any force for all elements must be less than this value (3.8E-4 Ry/Bohr = 0.01 eV/Å ).
Time step	It sets the time step for an MD simulation (atomic unit, 1 a.u. = 4.8378*10^-17 s).

&SYSTEM

Parameter	Value	Description
occupations	smearing	It performs Gaussian smearing of occupation numbers on the assumption that an electron would occupy up to a point slightly above the balance band (suitable for metals).
	fixed	It calculates without smearing on the assumption that the structure is an insulator.
	tetrahedra	The tetrahedron method (P.E. Bloechl, PRB 49, 16223 (1994)) is used, which is suitable for DOS calculations. It must use a Monkhorst’s pack (automatic) k-point.
Ecut(wfc)	It is the kinetic energy cutoffs for wave functions.
Ecut(rho)	It is the kinetic energy cutoffs for charge densities and potentials. The default value is "ecutrho = 4*ecutwfc". Norm-conserving potentials and ultrasoft pseudopotentials require a higher ecut (rho) (about 8 to 12 times ecutwfc).
Gaussian broadeing	It is the value required for Gaussian spreading in the Brillouin zone (broadening similar to '0.002 Ry = 27E-3eV = approx.300 K').
Number of electron spin	1 (all up)	It calculates without considering the spin.
	2 (up, down)	It calculates taking into account the spin polarization. The amount of calculation doubles the case of "nspin=1."
	4 (Noncolinear)	It is used in noncollinear cases.
Van der Walls correction	It is used to compensate data for models that are significantly affected by the Van der Waals force, such as a layered structure.
	grimme-d2 (DFT-D)	It corrects by the semi-empirical Grimme’s DFT-D2 method (S. Grimme, J. Comp. Chem. 27, 1787 (2006), V. Barone et al., J. Comp. Chem. 30, 934 (2009)).
	grimme-d3 (DFT-D3)	It corrects by the semi-empirical Grimme’s DFT-D3 method (S. Grimme et al., J. Chem. Phys 132, 154104 (2010)).
	tkatchenko-scheffler	It corrects the Tkatchenko-Scheffler dispersion with the C6 coefficient induced by the first principles (A. Tkatchenko and M. Scheffler, PRL 102, 073005 (2009)).
	XDM	It performs corrections with the exchange-hole dipole-moment model (A. D. Becke et al., J. Chem. Phys. 127, 154108 (2007), A. Otero de la Roza et al., J. Chem. Phys. 136, 174109 (2012)).
Hubbard_U	the U parameter for the element of interest.

&ELECTRONS

Parameter	Value	Description
Max iteration step	Within an scf step, it sets the maximum step value for iteration, which continues until the convergence is completed. It is recommended to increase this value for structures with poor convergence.
Mixing beta	The rate at which the final electron density is mixed with the initial electron density under the scf algorithm. It is recommended to decrease this value for structures with poor convergence.
Convergence threshold	The value that sets the convergence threshold, which is the limit of the energy difference before and after an scf step.
Mixing mode	plain	The Broyden charge density mixing method
	TF	It adds a simple Thomas-Fermi screening (applicable to highly consistent systems).
	local-TF	It screens TF depending on the local density (applicable to highly consistent systems).
Starting wavefunction	atomic	It starts wave function calculations from the superposition of atomic orbitals. Calculations are performed normally in most cases, but some fail occasionally.
	atomic+random	In addition to the superposition of atomic orbitals, it considers random wave functions.
	random	It starts a calculation with random wave functions. It has a slower but safer start of scf.

&IONS

Parameter	Value		Description
Ion dynamics	It specifies the algorithm in Structural Relaxation to consider atomic movement.
	relax	bfgs	It uses the BFGS quasi-newton algorithm for structural relaxation; cell_dynamics must be "bfgs" too. (Default).
	relax	damp	It uses damped (quick-min Verlet) dynamics for structural relaxation.
	vc-relax	bfgs	It uses BFGS quasi-newton algorithm; cell_dynamics must be "bfgs" too.
	vc-relax	damp	It uses damped (Beeman) dynamics for structural relaxation
	md	verlet	It uses the Verlet algorithm to integrate Newton’s equation (Default).
		langevin	The ion dynamics is the overdamped Langevin.
		langevin-smc	The overdamped Langevin with Smart Monte Carlo (R.J. Rossky, JCP, 69, 4628 (1978)).
	vc-md	beeman	It uses Beeman’s algorithm to integrate Newton’s equations (Default).
upscale	It reduces conv_thr by conv_thr/upscale during structural optimization to increase accuracy when the relaxation approaches convergence (available in the bfgs option only).
Ion temperature	(vc-)md	not_controlled	It does not control ionic temperatures (Default).
	(vc-)md	rescaling	It controls ionic temperatures via velocity rescaling (first method).
	md	rescale-v	It controls ionic temperatures via velocity rescaling (second method).
		rescale-T	It controls ionic temperatures via velocity rescaling (third method).
		reduce-T	It reduces ionic temperatures for every nraise step by the ΔT value.
		berendsen	It controls ionic temperatures with "soft" velocity rescaling.
		andersen	It controls ionic temperatures with the Andersen thermostat method.
		initial	It initializes ion temperatures to the starting temperature and leaves uncontrolled further on.
Starting temperature (K)	The starting temperature in MD simulations.
ΔT	Ion temperature = "rescale-T": At each step, the instantaneous temperature is multiplied by ΔT. Ion temperature = "reduce-T": In every "nraise" step, the instantaneous temperature is reduced by ΔT.
nraise	It rescales the instantaneous temperature (https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm938).

&CELL

Parameter	Value	Description
Cell dynamics	It specifies the type of algorithms for variable cell relaxations to control the cell size.
	bfgs	The BFGS quasi-newton algorithm; ion_dynamics must be "bfgs" too.
	none	no dynamics
	sd	It is the steepest descent (not implemented).
	damp-pr	It is the damped (Beeman) dynamics of the Parrinello-Rahman extended lagrangian.
	damp-w	It is the damped (Beeman) dynamics of the new Wentzcovitch extended lagrangian.
Cell factor	It is the maximum strain ratio of the cell size.
Press threshold	It is the convergence threshold of the pressure applied to cells (Kbar).

KPOINTS

Parameter		Value	Description
Sampling		automatic	It is an option to sample k-points in the Monkhorst-Pack method. It also distributes the k-point grid evenly to the supercell.
		GAMMA	It is similar to automatic 1x1x1 in that only one k-point is sampled, but there is a difference: the k-point is recognized as real rather than a complex number. It has the benefit of fast calculation.
		crystal(_b)	It designates the k-point as the relative coordinates to the reciprocal lattice vector. If the last column of data is {crystal}, it represents the weight for each k-point. If the last column of data is {crystal_b}, it represents the k-point number to be sampled by the next crystal coordination.
		# k-points	It is the number of k-points in the direction of the three lattice vectors, respectively.
		shift	It shifts the k-point grid with respect to the origin. Depending on the symmetry of the supercell, shifting the k-points could lead to better results.
crystal(_b)	Path	You can use a high-symmetric point to set the path for k-point sampling. You have to enter the weight.
crystal(_b)	weight	crystal: the weight for each k-point to have crystal_b: the number of k-points to be sampled until the next k-point

Post-processing solvers

projwfc.x

Option	Description
ngauss	Type of gaussian broadening
degauss	Decide how much Gaussian Broadening will be done. You should note that the unit is Ry, not eV!
DeltaE	Energy grid step (eV)
Emin	Minimum of energy (eV) for DOS plot
Emax	Maximum of energy (eV) for DOS plot

bands.x

Option	Description
spin_component	Detemine the kind of spin when plotting the Band structure. In this time, the 'Spin-down' option can be selected when you performed the spin-polarized calculation.
lsym	The bands will be classified according to the irreducible representation with considering the symmetry of k-points, if it set as '.TRUE.'.

pp.x

Section	Option	Description
&INPUTPP	Data to plot	Detemine the data to obtain from the pp.x calculation. For further information, please refer to the link. https://www.quantum-espresso.org/Doc/INPUT_PP.html#idm24
Planar/Macroscopic Average	The number of points	Set the density of datapoint of the result graph.
Planar/Macroscopic Average	The size of the window	Determine the number of the slab.

epsilon.x

Section	Option	Value	Description
&INPUTPP	calculation	eps	Compute the complex macroscopic dielectric function, at the RPA (Random phase approximation) level, neglecting local field effects. eps is computed both on the real or imaginary axis.
&INPUTPP	calculation	jdos	Compute the optical joint density of states.
&ENERGY_GRID	Broadening	Gaussian	Apply the gaussian broadening.
	Broadening	Lorentzian	Apply the Lorentzian broadening.
	Inter-band Broadening (eV)		Determine the broadening parameter
	Intra-band Broadening (eV)		Determine the broadening parameter
	Frequency Range (eV)		Determine the Frequency range
	Frequency Mesh		Set the number of datapoints
	Optional Rigid Shift		Give shift when calculating the transition energy.

Functional List
This is the entire list of functions available in Quantum Espresso. Put 'Short name' in the DFT Functional input field.

Short name	Complete name	Short description	References
pz	sla+pz	Perdew-Zunger LDA	J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
bp	b88+p86	Becke-Perdew grad.corr.
pw91	sla+pw+ggx+ggc	PW91 (aka GGA)	J.P.Perdew and Y. Wang, PRB 46, 6671 (1992)
blyp	sla+b88+lyp+blyp	BLYP	C.Lee, W.Yang, R.G.Parr, PRB 37, 785 (1988)
pbe	sla+pw+pbx+pbc	PBE	J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
revpbe	sla+pw+rpb+pbc	revPBE (Zhang-Yang)	Zhang and Yang, PRL 80, 890 (1998)
pw86pbe	sla+pw+pw86+pbc	PW86 exchange + PBE correlation
b86bpbe	sla+pw+b86b+pbc	B86b exchange + PBE correlation
pbesol	sla+pw+psx+psc	PBEsol	J.P. Perdew et al., PRL 100, 136406 (2008)
q2d	sla+pw+q2dx+q2dc	PBEQ2D	L. Chiodo et al., PRL 108, 126402 (2012)
hcth	nox+noc+hcth+hcth	HCTH/120	Handy et al, JCP 109, 6264 (1998)
olyp	nox+lyp+optx+blyp	OLYP	Handy et al, JCP 116, 5411 (2002)
wc	sla+pw+wcx+pbc	Wu-Cohen	Z. Wu and R. E. Cohen, PRB 73, 235116 (2006)
sogga	sla+pw+sox+pbec	SOGGA	Y. Zhao and D. G. Truhlar, JCP 128, 184109 (2008)
optbk88	sla+pw+obk8+p86	optB88
optb86b	sla+pw+ob86+p86	optB86
ev93	sla+pw+evx+nogc	Engel-Vosko	Engel-Vosko, Phys. Rev. B 47, 13164 (1993)
tpss	sla+pw+tpss+tpss	TPSS Meta-GGA	J.Tao, J.P.Perdew, V.N.Staroverov, G.E. Scuseria, PRL 91, 146401 (2003)
m06l	nox+noc+m6lx+m6lc	M06L Meta-GGA	Y. Zhao and D. G. Truhlar, JCP 125, 194101 (2006)
tb09	sla+pw+tb09+tb09	TB09 Meta-GGA	F Tran and P Blaha, Phys.Rev.Lett. 102, 226401 (2009)
pbe0	pb0x+pw+pb0x+pbc	PBE0	J.P.Perdew, M. Ernzerhof, K.Burke, JCP 105, 9982 (1996)
b86bx	pb0x+pw+b86x+pbc	B86bPBE hybrid
bhahlyp	pb0x+pw+b88x+blyp	Becke half-and-half LYP
hse	sla+pw+hse+pbc	Heyd-Scuseria-Ernzerhof (HSE 06, see note below)	Heyd, Scuseria, Ernzerhof, J. Chem. Phys. 118, 8207 (2003); Heyd, Scuseria, Ernzerhof, J. Chem. Phys. 124, 219906 (2006).
b3lyp	b3lp+b3lp+b3lp+b3lp	B3LYP	P.J. Stephens,F.J. Devlin,C.F. Chabalowski,M.J. Frisch, J.Phys.Chem 98, 11623 (1994)
b3lypv1r	b3lp+b3lpv1r+b3lp+b3lp	B3LYP-VWN1-RPA
x3lyp	x3lp+x3lp+x3lp+x3lp	X3LYP	X. Xu, W.A Goddard III, PNAS 101, 2673 (2004)
vwn-rpa	sla+vwn-rpa	VWN LDA using vwn1-rpa parametriz
gaupbe	sla+pw+gaup+pbc	Gau-PBE (also "gaup")
vdw-df	sla+pw+rpb +vdw1	vdW-DF1	M. Dion et al., PRL 92, 246401 (2004); T. Thonhauser et al., PRL 115, 136402 (2015)
vdw-df2	sla+pw+rw86+vdw2	vdW-DF2	Lee et al., Phys. Rev. B 82, 081101 (2010)
vdw-df-c09	sla+pw+c09x+vdw1	vdW-DF-C09
vdw-df2-c09	sla+pw+c09x+vdw2	vdW-DF2-C09
vdw-df-obk8	sla+pw+obk8+vdw1	vdW-DF-obk8 (optB88-vdW)	Klimes et al, J. Phys. Cond. Matter, 22, 022201 (2010)
vdw-df-ob86	sla+pw+ob86+vdw1	vdW-DF-ob86 (optB86b-vdW)	Klimes et al, Phys. Rev. B, 83, 195131 (2011)
vdw-df2-b86r	sla+pw+b86r+vdw2	vdW-DF2-B86R (rev-vdw-df2)
vdw-df-cx	sla+pw+cx13+vdW1	vdW-DF-cx	K. Berland and P. Hyldgaard, PRB 89, 035412 (2014)
vdw-df-cx0	sla+pw+cx13+vdW1+HF/4	vdW-DF-cx-0	K. Berland, Y. Jiao, J.-H. Lee, T. Rangel, J. B. Neaton and P. Hyldgaard, J. Chem. Phys. 146, 234106 (2017)
vdw-df2-0	sla+pw+rw86+vdw2+HF/4	vdW-DF2-0
vdw-df2-br0	sla+pw+b86r+vdW2+HF/4	vdW-DF2-b86r-0
vdw-df-c090	sla+pw+c09x+vdw1+HF/4	vdW-DF-C09-0
vdw-df-x	sla+pw+????+vdwx	vdW-DF-x, reserved Thonhauser, not implemented
vdw-df-y	sla+pw+????+vdwy	vdW-DF-y, reserved Thonhauser, not implemented
vdw-df-z	sla+pw+????+vdwz	vdW-DF-z, reserved Thonhauser, not implemented
rvv10	sla+pw+rw86+pbc+vv10	rVV10	R. Sabatini et al. Phys. Rev. B 87, 041108(R) (2013)

LAMMPS
This is a brief introduction to LAMMPS, the molecular dynamics code available in Material Square. For more information on how LAMMPS works and possible applications, refer the official manual at lammps.sandia.gov.

LAMMPS
LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a classical molecular dynamics simulation code, developed at the Sandia National Laboratory, it designed to be calculated effectively with parallel computing. Base on Newton's equation of motion, LAMMPS can calculate a system consists of several hundred to several billion atoms using forcefield for fast speed. It can calculate not only the stability at the given temperature which is a basic property in the materials study, but also mechanical, thermal and chemical properties of material. Recently, the effectivity of parallel computing using the Graphics Processing Unit (GPU) was increased, and machine learning can be used for the expanding interatomic potential.

To Learn about LAMMPS inputs

Parameter	Value	Description
Reactive Forcefield	ID	The identification value of each reactive forcefield
	Type	The type of reactive forcefield
	Elements	Elements for the reactive forcefield to consider
	Author	The author of the reactive forcefield
	DOI	The paper on the corresponding reactive forcefield
Ensemble	NVT	An NVT ensemble is also known as the canonical ensemble. It assumes a calculation model as an isolated system, which has a fixed temperature, volume, and the number of atoms.
Ensemble	NVE	An NVE ensemble is also known as the microcanonical ensemble. This assumes a calculation model as an isolated system, which cannot exchange energy or particles with its environment because the energy of the system is fixed.
After Relax	Before starting an MD simulation, a structural relaxation is performed at room temperature (200 K – 300 K) first for structural stabilization. It can reduce the probability that the calculation would fail because of structural instability.
Dump	It saves the trajectory in a file for every step selected. For calculations with long simulation times, you can reduce the overall file size.
Temperature	Begin (K)	The temperature at the start of a simulation
	Final (K)	The target temperature during simulation
	Damping (Step)	Resets the temperature for each damping step
Time (ps)	Specifies the total simulation time (1 ns = 1000 ps)
Initial Velocity (Å/fs)	The initial speed of the atom group selected
Force (Kcal/mole-Å)	The force per fs applied to the selected atom group
Move (Linear, Å/fs)	The distance traveled per fs for the selected atom group

GAMESS
This is a brief introduction to GAMESS, the first-principle calculation code available in Material Square. For more information on how GAMESS works and possible applications, refer the official manual at https://www.msg.chem.iastate.edu/gamess/

GAMESS
GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wavefunctions include Configuration Interaction, second order perturbation Theory, and Coupled-Cluster approaches, as well as the Density Functional Theory approximation. Excited states can be computed by CI, EOM, or TD-DFT procedures. Nuclear gradients are available, for automatic geometry optimization, transition state searches, or reaction path following. Computation of the energy hessian permits prediction of vibrational frequencies, with IR or Raman intensities. Solvent effects may be modeled by the discrete Effective Fragment potentials, or continuum models such as the Polarizable Continuum Model. Numerous relativistic computations are available, including infinite order two component scalar relativity corrections, with various spin-orbit coupling options.

A variety of molecular properties, ranging from simple dipole moments to frequency dependent hyperpolarizabilities may be computed. Many basis sets are stored internally, together with effective core potentials or model core potentials, so that essentially the entire periodic table can be considered.

Most computations can be performed using direct techniques, or in parallel on appropriate hardware.

To learn GAMESS input

$CONTRL
This group specifies the type of wavefunction, the type of calculation, use of core potentials, spherical harmonics, coordinate choices, and similar fundamental job options.

Parameter	Value	Description
SCF Type	RHF (Default)	Restricted Hartree Fock calculation
	UHF	Unrestricted Hartree Fock calculation
	ROHF	Restricted open shell Hartree-Fock.
	MCSCF	Multiconfigurational SCF wavefunction
MPLEVL	Chooses Møller-Plesset perturbation theory level, after the SCF. See $MP2, or $MRMP for MCSCF.
	0 (Default)	Skip the MP computation
	2	Perform second order energy correction.
RUN Type	ENERGY (Default)	Molecular energy without structure optimization
	HESSIAN	Molecular energy plus gradient plus second derivatives, including harmonic vibrational analysis. See the $FORCE and $CPHF input groups.
	OPTIMIZE	Optimize the molecular geometry using analytic energy gradients. See $STATPT.
	SADPOINT	Locate saddle point (transition state). See $STATPT.
	RAMAN	computes Raman intensities, see $RAMAN.
DFT Type	NONE (Default)	ab initio computation (Hartree-Fock Method)
	BLYP	perform density functional theory run, using the functional specified. Please refer to the following link to look at the 'DFTTYP' tag description. https://www.msg.chem.iastate.edu/gamess/GAMESS_Manual/docs-input.txt
	B3LYP
	PBE
	PBE0
	PW91
	REVPBE
TDDFT	NONE (Default)	no excited states
TDDFT	EXCITE	generate time-dependent DFT excitation energies, using the DFTTYP= functional, for RHF or UHF references. Analytic nuclear gradients are available for RHF. See $TDDFT.
Charge	Total charge of the molecular system
	0 (Default)	Neutral
	+1, -1, -2, ...	monovalent cation, monovalent anion, divalent anion, ...
Multiplicity	Multiplicity of the electronic state
	1 (Default)	Singlet
	2, 3, …	doublet, triplet, and so on.
ISPHER	Spherical Harmonics option
	-1 (Default)	Use Cartesian basis functions to construct symmetry-adapted linear combination (SALC) of basis functions. The SALC space is the linear variation space used.
	0	Use spherical harmonic functions to create SALC functions, which are then expressed in terms of Cartesian functions. The contaminants are not dropped, hence this option has EXACTLY the same variational space as ISPHER=-1. The only benefit to obtain from this is a population analysis in terms of pure s,p,d,f,g functions.
	1	Same as ISPHER=0, but the function space is truncated to eliminate all contaminant Cartesian functions [3S(D), 3P(F), 4S(G), and 3D(G)] before constructing the SALC functions. The computation corresponds to the use of a spherical harmonic basis.
PP	NONE (Default)	All electron calculation
	SBKJC	Stevens/Basch/Krauss/Jasien/Cundari valence basis set, for Li-Rn. This choice implies an unscaled -31G basis for H-He.
	HW	Hay/Wadt valence basis. This is a -21 split, available Na-Xe, except for the transition metals. This implies a 3-21G basis for H-Ne.
	MCP	Select PP=MCP in $CONTRL to automatically use the model core potential matching your basis choice below. References for these bases, and other information about MCPs can be found in the REFS.DOC chapter. Another family covering almost all elements is available in $DATA only.
	READ	Read ECP potentials in the $ECP input.

$BASIS
This group allows certain standard basis sets to be easily requested. Basis sets are specified by several keywords: GBASIS, NDFUNC, BASNAM, etc.

Parameter	Class	Value	Keywords	Description	Available Elements
BASIS	Semiempirical	AM1	GBASIS=AM1	selects AM1 model Hamiltonian	C, H, O, N
	Semiempirical	PM3	GBASIS=PM3	selects PM3 model Hamiltonian	H, C-F, Al-Cl, Br, I
	Gaussian functions	STO-3G	GBASIS=STO NGAUSS=3	Pople's STO-NG minimal basis set.	H-Xe
		3-21G (Default)	GBASIS=N21 NGAUSS=3	Pople's N-21G split valence basis set + 3 gaussian functions.	H-Xe
		6-31G*	GBASIS=N31 NGAUSS=6 NDFUNC=1	Pople's N-31G split valence basis set + 6 gaussian functions and heavy atom polarization functions.	H-Kr
		6-311G**	GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1	Pople's "triple split" N-311G basis set + 6 gaussian functions, heavy atom polarization functions, and p type polarization functions for light atom (H-He).	H-Ne
		6-311G**+	GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE.	Pople's "triple split" N-311G basis set + 6 gaussian functions, p type polarization functions for light atom (H-He), and polarizaiton function, diffuse function for heavy atoms.	H-Ne
	Auxiliary basis set	cc-pVDZ	GBASIS=CCD	cc-pVDZ basis	H-Ar
		cc-pVTZ	GBASIS=CCT	cc-pVTZ basis	H-Ar
		aug-cc-pVDZ	GBASIS=ACCD	aug-cc-pVDZ basis	H-Ar
	Effective Core Potential (ECP)	SBKJC	GBASIS=SBKJC	Stevens/Basch/Krauss/Jasien/Cundari valence basis set, for Li-Rn. This choice implies an unscaled -31G basis for H-He.	H-Rn
	Custom	def2-svp	GBASIS=d2svp EXTFIL=.TRUE.	Custom basis set for heavy metal elements	H-Rn, La-Lu
		def2-tzvp	GBASIS=d2tzvp EXTFIL=.TRUE.	Custom basis set for heavy metal elements	H-Rn, La-Lu
		LANL2DZ	GBASIS=lanl2dz EXTFIL=.TRUE.	Custom basis set for heavy metal elements	H-Bi, La, U-Pu
		CUSTOM	GBASIS={User Define} EXTFIL=.TRUE.	Please refer to the following link to look at the 'GBASIS' tag description. https://www.msg.chem.iastate.edu/gamess/GAMESS_Manual/docs-input.txt You can download your custom basis set from Basis Set Exchange. https://www.basissetexchange.org/	User Define

$GUESS
This group controls the selection of initial molecular orbitals.

Parameter	Value	Description
Initial Orbital	Write type of initial orbital guess.
	Huckel (Default)	Carry out an extended Huckel calculation using a Huzinaga MINI basis set, and project this onto the current basis. This is implemented for atoms up to Rn, and will work for any all electron or core potential basis set. (default for most runs)
	HCORE	Diagonalize the one electron Hamiltonian to obtain the initial guess orbitals. This method is applicable to any basis set, but does not work as well as the HUCKEL guess.
	MOREAD	Read in formatted vectors punched by an earlier run. This requires a $VEC deck, and you MUST pay attention to NORB below.
	RDMINI	Read in a $VEC deck from a converged SCF calculation using GBASIS=MINI, to project the MINI orbitals onto the current basis. The option improves upon the Huckel guess because it involves SCF orbitals, which are typically easily obtained in the small MINI basis. This option doesn't work if the current basis uses core potentials. potentials. The $VEC from the MINI run must contain all virtual orbitals.
	MOSAVED	(default for restarts) The initial orbitals are read from the DICTNRY file of the earlier run.
	SKIP	Bypass initial orbital selection. The initial orbitals and density matrix are assumed to be in the DICTNRY file. Mostly used for RUNTYP=HESSIAN when the hessian is being read in from the input.

$PCM
This group controls solvent effect computations using the Polarizable Continuum Model.
The default calculation, chosen by selecting only the SOLVNT keyword, is to compute the electrostatic free energy. Appropriate numerical constants are provided for a wide range of solvents.
Additional keywords (ICOMP, ICAV, IDISP, or IREP/IDP) allow for more sophisticated computations, namely cavitation, repulsion, and dispersion free energies. The methodology for these is general, but numerical constants are provided only for water.

Parameter	Value		Description
Solvent effect	NONE (Default)
	WATER		Water (H2O)
	CH3OH		Methanol (CH3OH)
	C2H5OH		Ethanol (C2H5OH)
	CLFORM		Chloroform (CHCl3)
	CTCL		Carbon Tetrachloride (CCl4)
	METHYCL		Methylene Chloride (CH2Cl2)
	12DCLET		1,2-Dichloroethane (CH2ClCH2Cl)
	BENZENE		Benzene (C6H6)
	TOLUENE		Toluene (C6H5CH3)
	CYClOHEXANE		Cyclohexane (C6H12)
	CUSTOM	ACETONE	Acetone (CH3COCH3)
		ANILINE	Aniline (C6H5NH2)
		CLBENZ	Chlorobenzene (C6H5Cl)
		DMSO	Dimethylsulfoxide (DMSO)
		NEPTANE	N-Heptane (C7H16)
		NITMET	Nitromethane (CH3NO2)
		THF	Tetrahydrofuran (THF)

$FORCE
This group controls the computation of the hessian matrix (the energy second derivative tensor, also known as the force constant matrix), and an optional harmonic vibrational analysis. This can be a very time consuming calculation. However, given the force constant matrix, the vibrational analysis for an isotopically substituted molecule is very cheap. Related input is HESS= in $STATPT, and the $MASS, $HESS, $GRAD, $DIPDR, $VIB inputs. Calculation of the hessian automatically yields the dipole derivative tensor, giving IR frequencies. Raman intensities are obtained by following with RUNTYP=RAMAN.

Parameter	Value	Description
METHOD	chooses the computational method
	ANALYTIC (Default)	ANALYTIC is a fully analytic calculation. This is implemented for SCFTYP=RHF, UHF, ROHF, GVB (for NPAIR=0 or 1, only), and MCSCF (for CISTEP=ALDET or ORMAS, only). R-DFT and U-DFT are also analytic.
	SEMINUM	SEMINUM does numerical differentiation of analytically computed first derivatives. This is the default for UHF, MCSCF using other CISTEPs, all solvent models, relativistic corrections, and most MP2 or CI runs.
	FULLNUM	FULLNUM numerically differentiates the energy twice, which can be used by all other cases. It requires many energies (a check run will tell how many) and so it is mainly useful for systems with only very few symmetry unique atoms.
Temperature (K)	298.15 (Default)	An array of up to ten temperatures at which the thermochemistry should be printed out. The default is a single temperature, 298.15 K. To use absolute zero, input 0.001 degrees.

$STATPT
This group controls the search for stationary points (ground state).

Parameter	Value	Description
Convergence tolerance (Hartree/Bohr)	0.0001 (Default)	Gradient convergence tolerance (unit: Hartree/Bohr) Convergence of a geometry search requires the largest component of the gradient to be less than OPTTOL, and the root mean square gradient less than 1/3 of OPTTOL.
Max iteration step	500 (Default)	The maximum number of steps to take. Restart data is punched if NSTEP is exceeded. The default is 50 steps for a minimum search, but only 20 for a transition state search, which benefit from relatively frequent Hessian re-evaluations.
Hessian matrix	GUESS (Default)	GUESS chooses an initial guess for the hessian. (default for RUNTYP=OPTIMIZE)
Hessian matrix	CALC	Compute the hessian, see $FORCE input.
IR frequency	Flag to control automatic hessian evaluation at the end of a successful geometry search. (default=.FALSE.)

$TDDFT
This group generates molecular excitation energies by time-dependent density functional theory computations (or time-dependent Hartree-Fock, also known as the Random Phase Approximation).

Parameter	Value	Description
Nstate	10 (Default)	Number of states to be found (excluding the reference state). The default is 1 more state.
MULT	1 (Default)	Multiplicity (1 or 3) of the singly excited states. This keyword applies only when the reference is a closed shell. This parameter is ignored when TDDFT=SPNFLP.

How to cite Materials Square Please add citation by the URL to cite the Materials Square.
Please refer to Acknowledgement page to cite the simulation packages implemented in Materials Square.

Example

Quantum Espresso

First-principles calculations were performed using Quantum ESPRESSO ^[1],[2] package implemented in Materials Square ^[3].

[1] Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., ... & Wentzcovitch, R. M. (2009). QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of physics: Condensed matter, 21(39), 395502.
[2] Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Nardelli, M. B., Calandra, M., ... & Baroni, S. (2017). Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of physics: Condensed matter, 29(46), 465901.
[3] Virtual Lab. Inc., (2017, January 01). Materials Square. https://www.materialssquare.com/

GAMESS

First-principles calculations were performed using GAMESS ^[1] package implemented in Materials Square ^[2].

[1] Barca, G. M., Bertoni, C., Carrington, L., Datta, D., De Silva, N., Deustua, J. E., ... & Gordon, M. S. (2020). Recent developments in the general atomic and molecular electronic structure system. The Journal of chemical physics, 152(15), 154102.
[2] Virtual Lab. Inc., (2017, January 01). Materials Square. https://www.materialssquare.com/

LAMMPS

Molecular dynamics simulation were performed using LAMMPS ^[1] package implemented in Materials Square ^[2].

[1] Plimpton, S. (1995). Fast parallel algorithms for short-range molecular dynamics. Journal of computational physics, 117(1), 1-19.
[2] Virtual Lab. Inc., (2017, January 01). Materials Square. https://www.materialssquare.com/

Calphad

Phase diagram was obtained by CALPHAD approach ^[1] implemented in Materials Square ^[2].

[1] Sundman, B., Kattner, U. R., Palumbo, M., & Fries, S. G. (2015). OpenCalphad-a free thermodynamic software. Integrating Materials and Manufacturing Innovation, 4(1), 1-15.
[2] Virtual Lab. Inc., (2017, January 01). Materials Square. https://www.materialssquare.com/

Publications
The list shows the publications which applied the calculation results obtained by the calculation package implemented in Materials Square.

Quantum Espresso

Bang, J., Moon, I. K., Choi, K., & Oh, J. (2022). Phase-engineering terraced structure of edge-rich α-Mo2C for efficient hydrogen evolution reaction. Materials Today Energy, 100981.
Ouserigha, C. E., & Benjamin, A. K. Density Functional Theory Study on the Electronic Properties of Mg Doped FePS3.
Park, B. C., Ko, M. J., Kim, Y. K., Kim, G. W., Kim, M. S., Koo, T. M., ... & Kim, Y. K. (2022). Surface-ligand-induced crystallographic disorder–order transition in oriented attachment for the tuneable assembly of mesocrystals. Nature Communications, 13(1), 1-11.
Sengupta, A. (2022). First principles design of 2 dimensional Nickel dichalcogenide Janus materials NiXY (X, Y= S, Se, Te). Computational Materials Science, 206, 111278.
Sengupta, A. (2022). First principles study of Li adsorption properties of a Borophene based hybrid 2D material B5Se. Applied Surface Science Advances, 8, 100218.
Mishra, P. K., Viji, P., Dobhal, R., Sengupta, A., Rini, E. G., & Sen, S. (2022). Defects assisted photosensing and dye degradation of Ni/Ga co-doped ZnO: A theory added experimental investigation. Journal of Alloys and Compounds, 893, 162229.
Lee, J., Kwon, S. Y., & Lee, J. H. (2022). Harmonically mode-locked Er-doped fiber laser at 1.3 GHz using a V2AlC MAX phase nanoparticle-based saturable absorber. Optics & Laser Technology, 145, 107525.
Lee, G. W., Choi, Y. J., Kim, Y. H., Park, B. H., Choi, S. G., Nazarian-Samani, M., & Kim, K. B. (2022). Amorphization of germanium selenide driven by chemical interaction with carbon and realization of reversible conversion-alloying reaction for superior K-ion storage. Chemical Engineering Journal, 430, 132995.
Enkhtuvshin, E., Kim, K. M., Kim, Y. K., Mihn, S., Kim, S. J., Jung, S. Y., ... & Han, H. (2021). Stabilizing oxygen intermediates on redox-flexible active sites in multimetallic Ni–Fe–Al–Co layered double hydroxide anodes for excellent alkaline and seawater electrolysis. Journal of Materials Chemistry A.
Lee, J., Lee, K., & Lee, J. H. (2021). Nonlinear absorption property investigation into MAX phase Ti 2 AlC at 1.9 μm. Optical Materials Express, 11(10), 3556-3566.
Lee, J., Kwon, S. Y., & Lee, J. H. (2021). Investigation on the nonlinear optical properties of V 2 C MXene at 1.9 μm. Journal of Materials Chemistry C, 9(42), 15346-15353.
Lee, S., Kim, W. B., Lee, J. M., Kim, H. J., Choi, J. H., & Jung, H. S. (2021). Oxide Passivation of Halide Perovskite Resistive Memory Device: A Strategy for Overcoming Endurance Problem. ACS Applied Materials & Interfaces, 13(37), 44577-44584.
Johnson, A., Gbaorun, F., & Ikyo, B. A. (2021). First-Principles Study of (CsMA) NaSbX6 (MA= Methylammonium; X= Cl, Br, I) Organic-Inorganic Hybrid Double Perovskites For Optoelectronic Applications.
Sengupta, A. (2021). Lithium adsorption properties of monolayer B₅Se. arXiv preprint arXiv:2101.08462.
Sengupta, A. (2021). An ab-initio study of 2 dimensional metal (Cu, Ag)-1T’ReS 2 van der Waals heterostructure. 2021 Devices for Integrated Circuit (DevIC), 221-223.
Sengupta, A. (2021). First principles design of 2 dimensional Nickel dichalcogenide Janus materials NiXY. arXiv preprint arXiv:2110.08593.
Kwon, S. Y., Lee, J., & Lee, J. H. (2021). Passive mode-locking by a Ti2AlN saturable absorber in 1.5 μm region. Optik, 168364.
Choi, Y. J., Lee, G. W., Kim, Y. H., Kim, H. K., & Kim, K. B. (2021). Graphene with Nanoperforation for High-Capacity Potassium-Ion Storage: Decoupling Structural Defect and Doping Effects of N-doped Graphene. Chemical Engineering Journal, 134260.
Esfandiari, A., Haghighat-Shishavan, S., Nazarian-Samani, M., Nazarian-Samani, M., Ramakrishna, S., Kashani-Bozorg, S. F., & Kim, K. B. (2020). Defect-rich Ni3Sn4 quantum dots anchored on graphene sheets exhibiting unexpected reversible conversion reactions with exceptional lithium and sodium storage performance. Applied Surface Science, 526, 146756.
Haghighat-Shishavan, S., Nazarian-Samani, M., Nazarian-Samani, M., Roh, H. K., Chung, K. Y., Oh, S. H., ... & Kim, K. B. (2019). Exceptionally reversible Li-/Na-ion storage and ultrastable solid-electrolyte interphase in layered GeP5 anode. ACS applied materials & interfaces, 11(36), 32815-32825.

LAMMPS

Kilic, M. E., Lee, J. H., & Lee, K. R. (2021). Oxygen ion transport in doped ceria: effect of vacancy trapping. Journal of Materials Chemistry A.