ORB forcefield models from Orbital Materials

Torch-native, batchable, atomistic simulations.

pytorch implementation of dftd2 & dftd3 (not actively maintained)

cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffDock, MACE, Allegro and NEQUIP, based on equivariant neural n…

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

This package makes it easier for you to draw beautiful ternary diagram without pymatgen.

Global Optimizer for Clusters, Interfaces, and Adsorbates

DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation

FAIR Chemistry's library of machine learning methods for chemistry

A tool for AI-assisted meta-review of scientific papers

An R package for iterative BART for Variable and Operator Selection with Operator Induced Structure (OIS).

UF3: a python library for generating ultra-fast interatomic potentials

Distributed as part of the publication "Using Statistical Learning to Predict Interactions Between Single Metal Atoms and Modified MgO(100) Supports"