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allegro

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

brave

Bloch Representation Analysis and Visualization Environment

ciderpress2022

Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations

ciderpresslite

"alpha" release of 2023 CIDER functionals, with interfaces to PySCF and GPAW

distmatrix

Simple C++ library for distributed matrices

epa

Electron-phonon averaged approximation

flare

An open-source Python package for creating fast and accurate interatomic potentials.

flare-tutorials

flare_pp

A many-body extension of the FLARE code.

labutil

Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling

md

mlmtcv

mlmtcv-plumed-plugin

ndsimulator

An open-source python code for simple N-dimensional molecular dynamics and enhanced samplings

nequip

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

nequip-example-extension

Example of how to implement an extension package to the `nequip` framework with custom loss terms, model components, etc.

nequip-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_mrs_tutorial

pair_allegro

LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support

pair_nequip

phoebe

A high-performance framework for solving phonon and electron Boltzmann equations

phoebe-data

phoebe-quantum-espresso

Mirror of the Quantum ESPRESSO repository

pyfileutils

pytorch_runstats

Running/online statistics for PyTorch

real_harmonics

surface-restructuring

Automated surface restructuring event characterization

surfator

"Atomic democracy" for site analysis of surfaces and bulks with known lattice structure(s).