openkim / kliffLinks
KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
☆38Updated last week
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 2 months ago
- python workflow toolkit☆40Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- Tight Binding Machine Learning Toolkit☆39Updated 2 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆69Updated this week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated this week
- MBX is an energy and force calculator for data-driven many-body simulations.☆41Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆45Updated 3 weeks ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆39Updated last month
- Python library written in C++ for calculation of local atomic structural environment☆62Updated 10 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆81Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆85Updated this week
- Moment Invariants Local Atomic Descriptor☆32Updated 10 months ago
- A fully featured ASE calculator for xTB☆21Updated 8 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 9 months ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆65Updated 9 months ago
- ☆67Updated 2 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated last month
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆72Updated 2 weeks ago
- Active Learning for Machine Learning Potentials☆55Updated last year
- Sparse Gaussian Process Potentials☆26Updated 3 months ago
- Tools for machine learnt interatomic potentials☆33Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆97Updated this week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago
- ☆43Updated 2 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆108Updated 8 months ago
- LAMMPS tutorials for both beginners and advanced users: the article☆25Updated this week
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆70Updated last month