Resources

Software:

Density Functional Theory 

VASP, Quantum Espresso, ABINIT

Cluster Expansion

• Cluster Approach to Statistical Mechanics (CASM): First-principles statistical mechanical software for the study of multi-component crystalline solids. 

• Integrated Cluster Expansion Toolkit (ICET): A Python Library for Constructing and Sampling Alloy Cluster Expansions.

• Alloy Theoretic Automated Toolkit (ATAT): A collection of alloy theory tools.

Molecular Dynamics

• LAMMPS: A classical molecular dynamics (MD) code 

• pycalphad:  A Python library for computational thermodynamics using the CALPHAD method

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Processing tools

• Atomsk: Open Source command-line program dedicated to the creation, manipulation, and conversion of data files for atomic-scale simulations in the field of computational materials science. 

• The Atomic Simulation Environment (ASE):  A set of tools and Python modules for setting up, manipulating, running, visualizing, and analyzing atomistic simulations.

• Multishifter: is a CASM and CASM-utilities powered utility to create gamma surfaces and twisted bilayers along arbitrary crystallographic planes.

Materials Databases & Repositories

• The Materials Project 

• Automatic-FLOW of materials discovery 

• Crystalium: An Exploration of the Grain Boundaries, Surfaces, and Wulff Shapes of the Elements 

• NIST GitHub Repository

• Interatomic Potentials Repository 

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Visualization tools

• OVITO

• VESTA

• XcrySDen

• VMD