BowenD-UCB

dftfe

DFT-FE: Real-space DFT calculations using Finite Elements

uf3

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

quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

spice-dataset

A collection of QM data for training potential functions

drxnet

A Python package for learning representations of battery discharge voltage profiles across diverse compositions in disordered rocksalt cathodes (DRX).

matgl

Graph deep learning library for materials

atomistic-simulation-tutorial

Atomistic simulation hands on tutorial on Matlantis

cace

SevenNet

chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

materials_discovery

matcalc

A python library for calculating materials properties from the PES

pytorch-lightning

Pretrain, finetune and deploy AI models on multiple GPUs, TPUs with zero code changes.

lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs

AIRS

Artificial Intelligence Research for Science (AIRS)

pymatgen-io-openmm

A Pymatgen IO module for setting up OpenMM simulations.

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.

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

matgl

Graph deep learning library for materials

aimd

EwaldMP

Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)

nglview

Jupyter widget to interactively view molecular structures and trajectories

NearPy

Python framework for fast (approximated) nearest neighbour search in large, high-dimensional data sets using different locality-sensitive hashes.

graphite

A repository for implementing graph network models based on atomic structures.

lammps

Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.

alphafold

Open source code for AlphaFold.

equiformer_v2

[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

MDsampler

GNN-based sampler for selecting representative structures in MD trajectories

atomate2

atomate2 is a library of computational materials science workflows

matbench-discovery

An evaluation framework for machine learning models simulating high-throughput materials discovery.