List of computational materials science software

This is a list of computational materials science software, including programs used for modeling, simulation, and analysis of materials at electronic, atomistic, mesoscopic, and continuum scales.

Density functional theory (DFT) and electronic-structure codes

Molecular dynamics (MD)

Kinetic Monte Carlo / mesoscopic modeling

Phase-field and microstructure evolution

Finite-element / continuum materials simulation

Crystallography, diffraction, and materials analysis

See also

• Crystallography Open Database
• Modelling and Simulation in Materials Science and Engineering
• Multiscale modeling
• List of computational physics software
• List of computational chemistry software
• List of emerging materials science technologies
• List of materials science journals

External links

• AFLOW – automatic framework for high-throughput materials discovery
• Materials Cloud – platform for computational materials data and workflows

References