mir-group / pair_nequipLinks
Deprecated - see `pair_nequip_allegro`
☆44Updated 3 months ago
Alternatives and similar repositories for pair_nequip
Users that are interested in pair_nequip are comparing it to the libraries listed below
Sorting:
- Computing representations for atomistic machine learning☆73Updated 3 weeks ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated last week
- DeePMD-kit plugin for various graph neural network models☆48Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 2 months ago
- ☆28Updated last month
- Collection of tutorials to use the MACE machine learning force field.☆48Updated 11 months ago
- python workflow toolkit☆42Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated 2 months ago
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 2 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 10 months ago
- ☆89Updated last month
- A framework for performing active learning for training machine-learned interatomic potentials.☆36Updated 4 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆78Updated 3 years ago
- Code for automated fitting of machine learned interatomic potentials.☆93Updated last week
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆48Updated last month
- Compute neighbor lists for atomistic systems☆58Updated last week
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆100Updated last week
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆62Updated 2 weeks ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 3 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- Official implementation of DeepDFT model☆82Updated 2 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆89Updated last month
- Particle-mesh based calculations of long-range interactions in PyTorch☆57Updated this week
- Active Learning for Machine Learning Potentials☆56Updated last week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 3 months ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆66Updated 11 months ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆20Updated 9 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆41Updated last month
- A Python library and command line interface for automated free energy calculations☆82Updated 3 weeks ago