Deprecated - see `pair_nequip_allegro`
☆44Apr 25, 2025Updated last year
Alternatives and similar repositories for pair_nequip
Users that are interested in pair_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:
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆65May 15, 2026Updated 2 months ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆948Jul 19, 2026Updated last week
- An open-source Python package for creating fast and accurate interatomic potentials.☆358Jul 7, 2026Updated 3 weeks ago
- Suite for Analysis of Molecular Simulations☆12Jun 4, 2026Updated last month
- Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials☆493May 29, 2026Updated 2 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆17Jul 3, 2025Updated last year
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- A general parser for VASP☆16Jul 21, 2026Updated last week
- scalable molecular simulation☆142Apr 28, 2026Updated 3 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆17Dec 19, 2025Updated 7 months ago
- e3nn tutorial for Materials Research Society Fall Meeting 2021☆14Nov 29, 2021Updated 4 years ago
- N-Dimensional MD engine with symmetry group constraints written in C☆49Jul 24, 2024Updated 2 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆21Aug 30, 2022Updated 3 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆46Feb 24, 2025Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆40Jul 14, 2026Updated 2 weeks ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆26Nov 7, 2025Updated 8 months ago
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 6 years ago
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Jan 12, 2021Updated 5 years ago
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆107Mar 11, 2026Updated 4 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆41Oct 3, 2022Updated 3 years ago
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- Charge equilibration method for crystal structures☆17Dec 16, 2022Updated 3 years ago
- Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"☆16Jan 12, 2021Updated 5 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- PyTorch Autodiff DFT-D4 Implementation.☆25Updated this week
- A fully featured ASE calculator for xTB☆25Oct 21, 2024Updated last year
- Efficient and easy to use fortran implementation of the Ewald summation method☆19Jun 27, 2023Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 3 months ago
- A Python Package to Automate Thermodynamic Integration Calculations for Free Energy☆40Updated this week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Jul 2, 2025Updated last year
- [TMLR 2023] Training and simulating MD with ML force fields☆115Oct 30, 2024Updated last year
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆38Feb 29, 2024Updated 2 years ago
- A many-body extension of the FLARE code.☆39Feb 27, 2022Updated 4 years ago
- 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.
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆15Nov 18, 2024Updated last year
- Amons-based quantum machine learning for quantum chemistry☆26Nov 4, 2025Updated 8 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆25Updated this week
- Neural Network Force Field based on PyTorch☆293Jul 13, 2026Updated 2 weeks ago
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆332Apr 7, 2025Updated last year
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 10 months ago