Materials-DFT - Materials Square

Free User-Friendly Web Interface

Intuitive structure modeling

You can produce even a complex structure easily through a user-friendly and free 3D graphic interface.

Diverse visualization option

Diverse visualization options allow you to present key features of the structure and to deeply understand of its features.

GUI for Quantum Espresso

Quantum Espresso for DFT is provided with fully optimized various pre/post-processing modules.

Cloud-Based Environment

Cloud computing resource

You can instantly use optimal computing resources for your simulation without complicated processes.

Pay only based on usage

Just start simulation and pay only as much as you used. We also have unlimited computing plan for students and heavy users.

DFT Modules

What kind of data do you need?

Density Functional Theory(DFT) aims to obtain the ground-state electronic state of materials.
Get information about ground-state energy, lattice parameter of the optimized structure and electrical properties of materials.

Band Structure

You can get the band structure of materials, which can be used to characterize the band gap of the system.

To get band structure in MatSQ ⇢

Density of States

Atom and orbital-projected density of states and the entire density of states of the system can be analyzed. This analysis can be used for example investigating the effect of the defect on the electron structure of the magnetic properties of the system.

To get DOS in MatSQ ⇢

Charge Density

You can conveniently find and visualize the charge density data by carrying out a plane-wave basis DFT calculation of Quantum Espresso.

To get charge density in MatSQ ⇢


You can get the phonon dispersion and other phonon-related properties of materials.

To get phonon in MatSQ ⇢

Energy Comparison

The energies of different calculations can be visually compared. This comparison will enable you to friendly the most probable adsorption site on surface or the equilibrium dopant position.

To get energy in MatSQ ⇢

NEB Calculation

You can analyze the diffusion of atoms and dopants, the activation energy and transition state through an NEB calculation.

To get NEB in MatSQ ⇢

Optical property

You can obtain the optical properties that occurred from light absorption to understand the optical property in a solid.

To get optical property in MatSQ ⇢


Pay Only for Computing Resources

Pay only for using the cloud servers for your simulation.
Currently we also offer two discount options, unlimited computing subscription plan 'Unlimited Plan' and bundle package 'Atom Pack'.

See more ⇢
$0.25 per core hour
Simulation Tips

Guides for simulation beginners

We provide simulation weekly tip for our users. Follow the detailed guides to start simulation in MatSQ.

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MatSQ Simulation Tip #26

Hybrid Functional
2019-10-16 07:57:57

GGA has a fundamental characteristic underestimate band gap, Hartree-Fock has an overestimate band gap. This is due to the exchange potential approximation, so if mix both functionals, enable correcting band gap and other electronic structures. Read more

MatSQ Simulation Tip #25

Van der Waals Correction
2019-10-08 04:38:16

Van der Waals Correction is performed to improve the precision of GGA. Van der Waals Correction, such as DFT+D3, corrects the correlation term of exchange-correlation potential by adding dispersion term. Read more

MatSQ Simulation Tip #24

2019-09-27 01:55:42

DFT+U is a correction method for the correlation energy caused by the mean-field approximation. When electrons fill in an orbital, the energy differs based on whether the other electron exists in the orbital. Read more

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