jarvis-tools (conda): NIST-JARVIS (Joint Automated Repository for Various Integrated Simulations) is an integrated framework for computational science using density functional theory, classical force-field/molecular dynamics and machine-learning. The jarvis-tools package consists of scripts used in generating and analyzing the dataset. This project is a part of the Materials Genome Initiative (MGI) at NIST.
Keywords: ai|atomistic-simulations|dft|lammps|materials-informatics|md|mgi|pytorch|quantum-computing|scikit-learn|tensorflow|vasp