MIR@Harvard

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34 repositories

pair_nequip_allegro
Public
LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
machine-learning gpu molecular-dynamics
machine-learning gpu molecular-dynamics pytorch lammps kokkos
C++
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MIT License
•11•61•9•0•Updated Mar 11, 2026Mar 11, 2026
allegro-pol
Public
NequIP extension package that adapts the Allegro equivariant GNN architecture to predict the electric response of materials
machine-learning deep-learning pytorch
machine-learning deep-learning pytorch materials-science interatomic-potentials
Python
•
MIT License
•2•34•1•0•Updated Mar 11, 2026Mar 11, 2026
nequip-tutorial
Public
Jupyter Notebook
•
MIT License
•2•2•0•0•Updated Mar 9, 2026Mar 9, 2026
allegro
Public
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
machine-learning deep-learning molecular-dynamics
machine-learning deep-learning molecular-dynamics pytorch computational-chemistry drug-discovery materials-science atomistic-simulations force-fields interatomic-potentials
Python
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MIT License
•73•467•1•0•Updated Mar 4, 2026Mar 4, 2026
nequip
Public
NequIP is a code for building E(3)-equivariant interatomic potentials
machine-learning deep-learning molecular-dynamics
machine-learning deep-learning molecular-dynamics pytorch computational-chemistry drug-discovery materials-science atomistic-simulations force-fields interatomic-potentials
Python
•
MIT License
•202•879•3•0•Updated Mar 4, 2026Mar 4, 2026
nequip-nac
Public
Python
•
MIT License
•0•0•1•0•Updated Mar 2, 2026Mar 2, 2026
nequip-benchmark-run
Public
Resources for running NequIP foundation models with LAMMPS on Perlmutter
Shell
•1•0•0•1•Updated Feb 20, 2026Feb 20, 2026
flare
Public
An open-source Python package for creating fast and accurate interatomic potentials.
kokkos
kokkos
Python
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MIT License
•78•346•32•3•Updated Feb 6, 2026Feb 6, 2026
nequip-gh-actions
Public
0•0•0•0•Updated Jan 30, 2026Jan 30, 2026
FLARE-Tutorials
Public
Jupyter Notebook
•3•0•0•0•Updated Jan 30, 2026Jan 30, 2026
nequip-extension-template
Public template
This repo serves as a minimal template for `nequip` extension packages.
Python
•0•5•0•0•Updated Jan 13, 2026Jan 13, 2026
nequip-infra-paper-scripts
Public
Python
•0•1•0•0•Updated Jan 9, 2026Jan 9, 2026
orchard
Public
Fireworks-based workflow management for using and benchmarking ML/CIDER XC functionals.
Python
•
GNU General Public License v3.0
•2•1•0•3•Updated Dec 14, 2025Dec 14, 2025
CiderPress
Public
A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework
Python
•
GNU General Public License v3.0
•3•18•0•3•Updated Dec 14, 2025Dec 14, 2025
labutil
Public
Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling
Python
•
MIT License
•12•0•0•0•Updated Oct 7, 2025Oct 7, 2025
nequip-input-files
Public
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…
2•16•1•0•Updated Jul 3, 2025Jul 3, 2025
EPA
Public
Electron-phonon averaged approximation
Roff
•7•11•2•0•Updated Jun 30, 2025Jun 30, 2025
BRAVE
Public
Bloch Representation Analysis and Visualization Environment
Python
•
MIT License
•2•8•1•0•Updated Jun 30, 2025Jun 30, 2025
pair_nequip
Public
Deprecated - see `pair_nequip_allegro`
C++
•
MIT License
•14•44•13•0•Updated Apr 25, 2025Apr 25, 2025
e3nn
Public
A modular framework for neural networks with Euclidean symmetry
Python
•
Other
•176•1•0•0•Updated Dec 7, 2024Dec 7, 2024
CiderPressLite
Public
"alpha" release of 2023 CIDER functionals, with interfaces to PySCF and GPAW
Python
•
GNU General Public License v3.0
•3•6•0•0•Updated Aug 15, 2024Aug 15, 2024
CiderPress2022
Public
Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations
Python
•
MIT License
•5•9•1•0•Updated Mar 5, 2024Mar 5, 2024
pytorch_runstats
Public
Running/online statistics for PyTorch
machine-learning metrics pytorch
machine-learning metrics pytorch
Python
•1•2•1•1•Updated Mar 20, 2023Mar 20, 2023
nequip_mrs_tutorial
Public
1•0•0•0•Updated Jan 31, 2023Jan 31, 2023
NDSimulator
Public
An open-source python code for simple N-dimensional molecular dynamics and enhanced samplings
Python
•
MIT License
•2•1•0•0•Updated May 28, 2022May 28, 2022
surface-restructuring
Public
Automated surface restructuring event characterization
Jupyter Notebook
•1•3•0•0•Updated Apr 12, 2022Apr 12, 2022
PyfileUtils
Public
Python
•0•0•0•0•Updated Mar 28, 2022Mar 28, 2022
MLmtCV-PLUMED-Plugin
Public
C++
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MIT License
•0•2•0•0•Updated Mar 11, 2022Mar 11, 2022
MLmtCV
Public
Python
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MIT License
•0•0•1•0•Updated Mar 11, 2022Mar 11, 2022
flare_pp
Public
A many-body extension of the FLARE code.
C++
•
MIT License
•7•38•9•3•Updated Feb 27, 2022Feb 27, 2022