atomistic-simulations topic

A curated list of Python packages related to chemistry

lmmentel

JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ

usnistgov

Universal extensible molecular simulation engine

lumol-org

Curated list of known efforts in materials informatics = modern materials science

tilde-lab

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

pierrehirel

DFTB+ general package for performing fast atomistic simulations

dftbplus

NequIP is a code for building E(3)-equivariant interatomic potentials

mir-group

Semiempirical Extended Tight-Binding Program Package

grimme-lab

Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates

marrink-lab

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

mir-group