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nequip
NequIP is a code for building E(3)-equivariant interatomic potentialsallegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentialsflare
An open-source Python package for creating fast and accurate interatomic potentials.phoebe
A high-performance framework for solving phonon and electron Boltzmann equationspair_nequip
flare_pp
A many-body extension of the FLARE code.pair_allegro
LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization supportEPA
Electron-phonon averaged approximationCiderPress2022
Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculationsnequip-input-files
Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials. arXiv preprint arXiv:2101.03164.nequip-example-extension
Example of how to implement an extension package to the `nequip` framework with custom loss terms, model components, etc.CiderPress
A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER frameworkCiderPressLite
"alpha" release of 2023 CIDER functionals, with interfaces to PySCF and GPAWdistmatrix
Simple C++ library for distributed matricessurface-restructuring
Automated surface restructuring event characterizationMLmtCV-PLUMED-Plugin
pytorch_runstats
Running/online statistics for PyTorchmd
NDSimulator
An open-source python code for simple N-dimensional molecular dynamics and enhanced samplingssurfator
"Atomic democracy" for site analysis of surfaces and bulks with known lattice structure(s).Love Open Source and this site? Check out how you can help us