mir-group / allegroView external linksLinks
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
☆461Dec 23, 2025Updated last month
Alternatives and similar repositories for allegro
Users that are interested in allegro are comparing it to the libraries listed below
Sorting:
- NequIP is a code for building E(3)-equivariant interatomic potentials☆862Feb 8, 2026Updated last week
- An open-source Python package for creating fast and accurate interatomic potentials.☆341Feb 6, 2026Updated last week
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆59Sep 19, 2025Updated 4 months ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,051Updated this week
- SchNetPack - Deep Neural Networks for Atomistic Systems☆909Updated this week
- Computing representations for atomistic machine learning☆77Feb 4, 2026Updated last week
- Training neural network potentials☆466Jan 26, 2026Updated 2 weeks ago
- A modular framework for neural networks with Euclidean symmetry☆1,218Updated this week
- Equivariant machine learning interatomic potentials in JAX.☆83Feb 2, 2026Updated last week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆85May 6, 2022Updated 3 years ago
- scalable molecular simulation☆140Oct 13, 2025Updated 4 months ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆458Sep 27, 2025Updated 4 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆222Feb 6, 2026Updated last week
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆446Feb 2, 2026Updated last week
- i-PI: a universal force engine☆286Updated this week
- Deprecated - see `pair_nequip_allegro`☆44Apr 25, 2025Updated 9 months ago
- Neural Network Force Field based on PyTorch☆284Updated this week
- ☆118Updated this week
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆680Jan 7, 2026Updated last month
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆110Apr 7, 2025Updated 10 months ago
- Robust NN MD simulator☆21Aug 3, 2023Updated 2 years ago
- jax library for E3 Equivariant Neural Networks☆224Aug 25, 2025Updated 5 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆115Oct 30, 2024Updated last year
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆363Oct 26, 2025Updated 3 months ago
- A collection of QM data for training potential functions☆189Feb 18, 2025Updated 11 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆89Jan 28, 2026Updated 2 weeks ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Jun 27, 2024Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆137Feb 3, 2026Updated last week
- ☆101Nov 20, 2024Updated last year
- Build neural networks for machine learning force fields with JAX☆132Jun 2, 2025Updated 8 months ago
- train and use graph-based ML models of potential energy surfaces☆121Dec 19, 2025Updated last month
- A python library for calculating materials properties from the PES☆131Updated this week
- ORB forcefield models from Orbital Materials☆541Feb 6, 2026Updated last week
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆215Apr 26, 2023Updated 2 years ago
- MACE foundation models (MP, OMAT, mh-1)☆200Nov 19, 2025Updated 2 months ago
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆269Feb 11, 2025Updated last year
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆320Feb 11, 2025Updated last year
- Atomic interaction potentials based on artificial neural networks☆126Dec 18, 2025Updated last month
- Software for generating machine-learning interatomic potentials for LAMMPS☆182Oct 17, 2025Updated 3 months ago