openkim / kim-apiLinks
The Open Knowledgebase of Interatomic Models (OpenKIM) aims to be an online resource for standardized testing, long-term warehousing and easy retrieval of interatomic models and data.
☆35Updated last week
Alternatives and similar repositories for kim-api
Users that are interested in kim-api are comparing it to the libraries listed below
Sorting:
- Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.☆16Updated last week
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- An interactive structure viewer alongside its simulated diffraction pattern☆19Updated this week
- Many-body dispersion library☆57Updated last month
- ASE density-functional tight-binding calculator☆68Updated 10 months ago
- Atomistic Manipulation Toolkit☆36Updated 3 months ago
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆48Updated last month
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated last week
- A many-body extension of the FLARE code.☆38Updated 3 years ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 6 months ago
- On-the-fly calculation of Transport Properties☆27Updated 2 years ago
- ☆31Updated this week
- Library for Bayesian error estimation functionals for use in density functional theory codes☆27Updated 2 years ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 3 months ago
- Extended XYZ specification and parsers☆22Updated last month
- Tool for finding atomic environments in crystal structures☆22Updated 6 months ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Updated 2 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated 2 months ago
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆47Updated 4 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆85Updated this week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- A post-processing engine for particle simulations☆46Updated 3 months ago
- Tools to interface ChIMES with various external codes.☆23Updated 3 months ago
- Nested Sampling code☆34Updated 5 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- Building blocks for scientific data pipelines☆43Updated last week