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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.BRAVE
Bloch Representation Analysis and Visualization Environmentnequip-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
surfator
"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