openkim / kimpyLinks
Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.
☆16Updated last week
Alternatives and similar repositories for kimpy
Users that are interested in kimpy are comparing it to the libraries listed below
Sorting:
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated last month
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated 2 weeks ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated 3 weeks ago
- Moment Invariants Local Atomic Descriptor☆33Updated last year
- Tool for finding atomic environments in crystal structures☆22Updated 5 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- Tracking citations of atomistic simulation engines☆26Updated last week
- An interactive structure viewer alongside its simulated diffraction pattern☆19Updated 2 weeks ago
- python workflow toolkit☆43Updated this week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- Deprecated - see `pair_nequip_allegro`☆44Updated 6 months ago
- Extended XYZ specification and parsers☆22Updated last year
- A vectorised implementation of the Debye Scattering Equation on CPU and GPU☆34Updated 10 months ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆71Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆50Updated last year
- Tools for machine learnt interatomic potentials☆39Updated last month
- Random symmetric initialization of crystals☆23Updated 7 years ago
- ☆19Updated 4 years ago
- Tight Binding Machine Learning Toolkit☆44Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- Cross-platform Optimizer for ML Interatomic Potentials☆20Updated 2 months ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 3 weeks ago
- materials science related animations☆13Updated 9 months ago
- ☆31Updated 9 months ago
- The Open Knowledgebase of Interatomic Models (OpenKIM) aims to be an online resource for standardized testing, long-term warehousing and …☆35Updated last month
- ☆44Updated 3 weeks ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Updated last year