Draft:Materials Square

Materials Square is a web-based cloud service for materials simulation developed and maintained by Virtual Lab in Korea.

This service provides a graphical user interface (GUI) for materials simulations at various scales, such as Density Functional Theory (DFT), Molecular Dynamics (MD), and CALPHAD with cloud-based high-performance computing servers.

Materials Square Modules
Materials Square consists of the following modules for each step of a simulation study: modeling, simulation, and results analysis.

Modeling

 * Structure Builder (for crystal structure)
 * Molecule Builder (for molecules)
 * Special Quasirandom structure (for quasi-random crystal structure)

DFT

 * Quantum Espresso
 * SIESTA
 * GAMESS

MD

 * LAMMPS
 * ChemLAMMPS

Phase Diagram

 * CALPHAD

Quantum Espresso, SIESTA, GAMESS

 * Energy
 * Movie
 * Density of States
 * Band Structure
 * Charge Density
 * Optical Property
 * Atomic Analysis (GAMESS)
 * Surface (GAMESS)
 * Vibration Frequency (GAMESS)
 * UV-Vis (GAMESS)

LAMMPS

 * Energy
 * Movie
 * Molecule Analysis

Open Source Software
Materials Square leverages a suite of open-source software engines to facilitate simulation operations. These include Quantum ESPRESSO for DFT Simulation with a Plane wave basis, GAMESS_(US) for DFT simulations using an atomic orbital basis, Open Calphad for CALPHAD simulations, and LAMMPS for Molecular Dynamics simulations.