openkim / kliffLinks
KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
☆38Updated last month
Alternatives and similar repositories for kliff
Users that are interested in kliff are comparing it to the libraries listed below
Sorting:
- Deprecated - see `pair_nequip_allegro`☆44Updated 3 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 10 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 3 years ago
- ☆43Updated 3 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆70Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated 3 weeks ago
- Computing representations for atomistic machine learning☆72Updated this week
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆64Updated 11 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆39Updated 2 months ago
- A software for automating materials science computations☆31Updated last month
- Active Learning for Machine Learning Potentials☆56Updated last year
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 2 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 6 months ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆66Updated 10 months ago
- python workflow toolkit☆40Updated 2 weeks ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- DeePMD-kit plugin for various graph neural network models☆48Updated last week
- Tight Binding Machine Learning Toolkit☆40Updated this week
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- LAMMPS tutorials for both beginners and advanced users: the article☆25Updated 2 weeks ago
- Sparse Gaussian Process Potentials☆27Updated 4 months ago
- A fully featured ASE calculator for xTB☆21Updated 9 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆41Updated 3 weeks ago
- A many-body extension of the FLARE code.☆36Updated 3 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago
- ☆26Updated 9 months ago
- Basis set optimization library for quantum chemistry☆35Updated last month