MIR@Harvard

nequip

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

allegro

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

flare

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

phoebe

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

flare_pp

A many-body extension of the FLARE code.

pair_nequip

pair_allegro

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

EPA

Electron-phonon averaged approximation

CiderPress2022

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

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.

BRAVE

Bloch Representation Analysis and Visualization Environment

nequip-example-extension

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

distmatrix

Simple C++ library for distributed matrices

surface-restructuring

Automated surface restructuring event characterization

CiderPressLite

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

MLmtCV-PLUMED-Plugin

pytorch_runstats

Running/online statistics for PyTorch

md

NDSimulator

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

surfator

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

FLARE-Tutorials

MLmtCV

phoebe-data

labutil

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

nequip_mrs_tutorial

phoebe-quantum-espresso

Mirror of the Quantum ESPRESSO repository

PyfileUtils

real_harmonics