NequIP is a code for building E(3)-equivariant interatomic potentials
☆910May 12, 2026Updated 2 weeks ago
Alternatives and similar repositories for nequip
Users that are interested in nequip are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆482Mar 4, 2026Updated 2 months ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,204May 10, 2026Updated 2 weeks ago
- A modular framework for neural networks with Euclidean symmetry☆1,254Feb 13, 2026Updated 3 months ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆921May 12, 2026Updated 2 weeks ago
- Training neural network potentials☆477Mar 31, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- An open-source Python package for creating fast and accurate interatomic potentials.☆354Feb 6, 2026Updated 3 months ago
- Deprecated - see `pair_nequip_allegro`☆44Apr 25, 2025Updated last year
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆707Apr 21, 2026Updated last month
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆250May 11, 2026Updated 2 weeks ago
- Neural Network Force Field based on PyTorch☆290Feb 10, 2026Updated 3 months ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆466Apr 18, 2026Updated last month
- FAIR Chemistry's library of machine learning methods for chemistry☆2,113Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆225May 21, 2026Updated last week
- scalable molecular simulation☆141Apr 28, 2026Updated last month
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ORB forcefield models from Orbital Materials☆586Updated this week
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,933May 20, 2026Updated last week
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆327Apr 7, 2025Updated last year
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆383Feb 19, 2026Updated 3 months ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆219Apr 26, 2023Updated 3 years ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆64May 15, 2026Updated 2 weeks ago
- A collection of QM data for training potential functions☆195Feb 25, 2026Updated 3 months ago
- Torch-native, batchable, atomistic simulations.☆462May 22, 2026Updated last week
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆262May 21, 2026Updated last week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆87May 6, 2022Updated 4 years ago
- jax library for E3 Equivariant Neural Networks☆231Apr 1, 2026Updated last month
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆341Apr 10, 2026Updated last month
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆459May 13, 2026Updated 2 weeks ago
- Graph deep learning library for materials☆545Updated this week
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆546May 14, 2026Updated 2 weeks ago
- Build neural networks for machine learning force fields with JAX☆136Jun 2, 2025Updated 11 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆115Oct 30, 2024Updated last year
- atomate2 is a library of computational materials science workflows☆311May 18, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆282Feb 11, 2025Updated last year
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆684May 21, 2026Updated last week
- i-PI: a universal force engine☆299May 18, 2026Updated last week
- Differentiable, Hardware Accelerated, Molecular Dynamics☆1,417May 20, 2026Updated last week
- ☆131May 3, 2026Updated 3 weeks ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆393May 12, 2026Updated 2 weeks ago
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆357Oct 3, 2023Updated 2 years ago