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aimd

alignn

Atomistic Line Graph Neural Network; https://pages.nist.gov/jarvis_leaderboard/

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

homemade-machine-learning

🤖 Python examples of popular machine learning algorithms with interactive Jupyter demos and math being explained

interface_stability

lammps

Public development project of the LAMMPS MD software package

m3gnet

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

neuralforcefield

Neural Network Force Field based on PyTorch

pymatgen-diffusion

This add-on to pymatgen provides tools for analyzing diffusion in materials.

qmpy

A suite of computational materials science tools.