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alignn

Atomistic Line Graph Neural Network

aviary

baderintegration

Bader charge integration via continuous weight function

cdvae

An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]

cmlkit

tools for machine learning in condensed matter physics and quantum chemistry

cscribe

cmlkit plugin for the dscribe package

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

e3nn_tutorial

repository and website for 3d euclidean equivariant neural network tutorial at IPAM, November 14, 2019

exmol

Explainer for black box models that predict molecule properties

gasp-python

Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.

geometric_algebra_attention

Geometric algebra attention mechanism for tensorflow, keras, pytorch, and jax

m3gnet

Universal material graph interatomic potential with three-body interactions

mlearn

Benchmark Suite for Machine Learning Interatomic Potentials for Materials

mlff

Build neural networks for machine learning force fields with JAX

nequip

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

ocp

https://opencatalystproject.org/

roost

Representation Learning from Stoichiometry

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

scientific-inkscape

Scientific Inkscape: Inkscape extensions for figure resizing and editing

stable-diffusion

symbolic-regression-utilities

uf3

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

uf3-archived

wildwood

Advanced random forest methods in Python