Chemistry-DFT - Materials Square

Free User-Friendly Web Interface

Intuitive molecule modeling

You can easily produce even a complex molecule through a user-friendly and free 2D structural formula drawing tool & 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.


GAMESS for DFT provides 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, interatomic features of the optimized structure and other electronical properties of materials.

Molecular Orbital Surfaces

You can visualize the molecular orbital of the molecule.

To get molecular orbital surfaces in MatSQ ⇢

Atomic Analysis

Analyze the calculation results, the molecule geometry obtained after optimization, charge information, and bond order.

To analyze the (inter-)atomic properties in MatSQ ⇢

Vibrational Frequency

You can get the vibrational frequency for the molecule. You can figure the IR, Raman spectrum, and animate the normal mode.

To get vibrational frequency in MatSQ ⇢

UV/Vis Spectrum

You can obtain the absorbance spectrum from the TDDFT calculation.

To get UV/Vis spectrum in MatSQ ⇢

Nudged Elastic Band Calculation

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

To get NEB in MatSQ ⇢

Intrinsic Reaction Coordinate Calculation

You can find the minimum energy reaction pathway around the transition state.

To get IRC in MatSQ ⇢

Density of States

You can check the electronic states of the molecule.

To get Density of States in MatSQ ⇢

Bond Dissociation Energy Calculation

Try to measure the strength of a particular chemical bond through the Bond Dissociation Energy calculation.

To get Bond Dissociation Energy in MatSQ ⇢

Energy Comparison

You can check the energy profile until convergence. Or, the energies of different calculations can be visually compared.

To get energy 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

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