Pinned Repositories
dimenet
DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules" (NeurIPS-W 2020)
pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
jarvis
JARVIS-Tools: an open-source software package for data-driven atomistic materials design
pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
sumo
Heavyweight plotting tools for ab initio calculations
Nokimann's Repositories
Nokimann/jarvis
JARVIS-Tools: an open-source software package for data-driven atomistic materials design
Nokimann/pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
Nokimann/sumo
Heavyweight plotting tools for ab initio calculations