pyjarvis

High throughput computation with density functional theory, molecular dynamics and machine learning


Keywords
ai, atomistic-simulations, dft, lammps, materials-informatics, md, mgi, pytorch, quantum-computing, scikit-learn, tensorflow, vasp
License
MIT
Install
pip install pyjarvis==2018.8.11

Documentation

JARVIS-Tools

The JARVIS-Tools is an open-access software package for atomistic data-driven materials design. JARVIS-Tools can be used for a) setting up calculations, b) analysis and informatics, c) plotting, d) database development and e) web-page development.

Detailed documentation available at: https://pages.nist.gov/jarvis/

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