Pinned Repositories
allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
CiderPress
A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework
CiderPress2022
Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations
EPA
Electron-phonon averaged approximation
flare
An open-source Python package for creating fast and accurate interatomic potentials.
flare_pp
A many-body extension of the FLARE code.
nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
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.
pair_allegro
LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
pair_nequip
MIR@Harvard's Repositories
mir-group/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
mir-group/allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
mir-group/flare
An open-source Python package for creating fast and accurate interatomic potentials.
mir-group/pair_nequip
mir-group/pair_allegro
LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
mir-group/flare_pp
A many-body extension of the FLARE code.
mir-group/EPA
Electron-phonon averaged approximation
mir-group/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.
mir-group/CiderPress2022
Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations
mir-group/CiderPress
A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework
mir-group/BRAVE
Bloch Representation Analysis and Visualization Environment
mir-group/CiderPressLite
"alpha" release of 2023 CIDER functionals, with interfaces to PySCF and GPAW
mir-group/distmatrix
Simple C++ library for distributed matrices
mir-group/nequip-example-extension
Example of how to implement an extension package to the `nequip` framework with custom loss terms, model components, etc.
mir-group/surface-restructuring
Automated surface restructuring event characterization
mir-group/MLmtCV-PLUMED-Plugin
mir-group/pytorch_runstats
Running/online statistics for PyTorch
mir-group/md
mir-group/NDSimulator
An open-source python code for simple N-dimensional molecular dynamics and enhanced samplings
mir-group/surfator
"Atomic democracy" for site analysis of surfaces and bulks with known lattice structure(s).
mir-group/FLARE-Tutorials
mir-group/MLmtCV
mir-group/real_harmonics
mir-group/e3nn
A modular framework for neural networks with Euclidean symmetry
mir-group/labutil
Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling
mir-group/nequip_mrs_tutorial
mir-group/orchard
Fireworks-based workflow management for using and benchmarking ML/CIDER XC functionals.
mir-group/PyfileUtils