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airs

Artificial Intelligence Research for Science (AIRS)

alignn

Atomistic Line Graph Neural Network

cdvae

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

dig

A library for graph deep learning research

e3_diffusion_for_molecules

fairseq

Facebook AI Research Sequence-to-Sequence Toolkit written in Python.

geodiff

Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).

immagician

jarvis

JARVIS-Tools: an open-source software package for data-driven atomistic materials design

jarvis_leaderboard

This project provides benchmark-performances for materials science applications including Artificial Intelligence (AI), Electronic Structure (ES), Force-field (FF), Quantum Computation (QC) and Experiments (EXP) methods.

m2hub

m3gnet

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

mace

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

matformer

Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)

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.

pytorch

Tensors and Dynamic neural networks in Python with strong GPU acceleration

pytorch_geometric

Graph Neural Network Library for PyTorch

score_sde

Official code for Score-Based Generative Modeling through Stochastic Differential Equations (ICLR 2021, Oral)

wisekeep

Wise Keep--Java programming class project

ykq98.github.io

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