Draft:Materials Square
| Developer(s) | Virtual Lab |
|---|---|
| Initial release | January 1, 2017 |
| Platform | Web |
| Available in | English |
| Type | Materials Science, Computational Materials Science Simulation software |
| Website | www |
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[edit]
Materials Square consists of the following modules for each step of a simulation study: modeling, simulation, and results analysis.
Modeling[edit]
- Structure Builder (for crystal structure)
- Molecule Builder (for molecules)
- Special Quasirandom structure (for quasi-random crystal structure)
Simulation[edit]
DFT[edit]
- Quantum Espresso
- SIESTA
- GAMESS
MD[edit]
- LAMMPS
- ChemLAMMPS
Phase Diagram[edit]
- CALPHAD
Analyzer[edit]
Quantum Espresso, SIESTA, GAMESS[edit]
- Energy
- Movie
- Density of States
- Band Structure
- Charge Density
- Optical Property
- Atomic Analysis (GAMESS)
- Surface (GAMESS)
- Vibration Frequency (GAMESS)
- UV-Vis (GAMESS)
LAMMPS[edit]
- Energy
- Movie
- Molecule Analysis
Open Source Software[edit]
Materials Square leverages a suite of open-source software engines to facilitate simulation operations. These include Quantum ESPRESSO[1] for DFT Simulation with a Plane wave basis, GAMESS_(US)[2] for DFT simulations using an atomic orbital basis, Open Calphad[3] for CALPHAD simulations, and LAMMPS[4] for Molecular Dynamics simulations.
References[edit]
- ^ Paolo Giannozzi; Stefano Baroni; Nicola Bonini; Matteo Calandra; Roberto Car; Carlo Cavazzoni; Davide Ceresoli; Guido L Chiarotti; Matteo Cococcioni; Ismaila Dabo; Andrea Dal Corso; Stefano de Gironcoli; Stefano Fabris; Guido Fratesi; Ralph Gebauer; Uwe Gerstmann; Christos Gougoussis; Anton Kokalj; Michele Lazzeri; Layla Martin-Samos; Nicola Marzari; Francesco Mauri; Riccardo Mazzarello; Stefano Paolini; Alfredo Pasquarello; Lorenzo Paulatto; Carlo Sbraccia; Sandro Scandolo; Gabriele Sclauzero; Ari P Seitsonen; Alexander Smogunov; Paolo Umari & Renata M Wentzcovitch (2009). "QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials". Journal of Physics: Condensed Matter. 21 (39): 395502. arXiv:0906.2569
- ^ Young, David C. (2001). "Appendix A. A.2.3 GAMESS". Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems. Wiley-Interscience. p. 335
- ^ Sundman Bo (2021). "Algorithms useful for calculating multi-component equilibria, phase diagrams and other kinds of diagrams". Calphad. 75: 102330. doi:10.1016/j.calphad.2021.102330.
- ^ "LAMMPS Molecular Dynamics Simulator". Sandia National Laboratories. Retrieved 2022-07-13.