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10 search results found

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

Allegro ⭐ 169

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

Deep and Machine Learning for Microscopy

Crystal Graph Neural Networks

Predict materials properties using only the composition information!

Moldqn Pytorch ⭐ 40

A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

Mat_discover ⭐ 27

A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.

Molecular Vae ⭐ 19

Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"

Deep and machine learning for atomic-scale and mesoscale data

Torch M3gnet ⭐ 7

PyTorch/PyG implementation of M3GNet

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