Materials Square

Acknowledgement

To cite Materials Square, please add citation by the URL.

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/

Open Source Information

Materials Square utilizes the open-source software subject to the licenses described below.

Simulation Packages
GAMESS
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Recent developments in the general atomic and molecular electronic structure system.
https://www.msg.chem.iastate.edu/
LAMMPS
More
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales.
https://lammps.sandia.gov/
Open Babel
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Open Babel: An open chemical toolbox.
http://openbabel.org/
OpenCalphad
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OpenCalphad - a free thermodynamic software.
http://www.opencalphad.com/
Quantum Espresso
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[1] QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.

[2] Advanced capabilities for materials modelling with Quantum ESPRESSO.
https://www.quantum-espresso.org/
Simulation Sources
AFLOW
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A RESTful API for exchanging materials data in the AFLOWLIB. org consortium.
http://www.aflowlib.org/
Basis Set Exchange (BSE)
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New basis set exchange: An open, up-to-date resource for the molecular sciences community.
https://www.basissetexchange.org/
Materials Project
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Commentary: The Materials Project: A materials genome approach to accelerating materials innovation.
https://materialsproject.org/
PubChem
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PubChem in 2021: new data content and improved web interfaces.
https://pubchem.ncbi.nlm.nih.gov/
Standard solid-state pseudopotentials (SSSP)
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[1] Precision and efficiency in solid-state pseudopotential calculations.

[2] Reproducibility in density functional theory calculations of solids.
http://materialscloud.org/sssp
Ovito
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Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool.
https://www.ovito.org/
Ketcher
Parser
Atomic Simulation Environment (ASE)
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The atomic simulation environment—a Python library for working with atoms.
https://wiki.fysik.dtu.dk/ase/
Cclib & GaussSum
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Cclib: a library for package‐independent computational chemistry algorithms.
http://cclib.sf.net/
Orbkit
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ORBKIT: A modular python toolbox for cross‐platform postprocessing of quantum chemical wavefunction data.
https://orbkit.github.io/
Pymatgen
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Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis.
https://pymatgen.org/