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.
☆41Mar 6, 2026Updated 7 months ago
Alternatives and similar repositories for kim-api
Users that are interested in kim-api are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.☆16Mar 6, 2026Updated 7 months ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆45May 28, 2026Updated 5 months ago
- API database tools for accessing the NIST Interatomic Potentials Repository: explore and download interatomic potentials and computed pro…☆14Aug 5, 2026Updated 2 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆39May 20, 2026Updated 5 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Implementation of the EMUS algorithm for recombining multiple biased data sources in python☆14Mar 9, 2024Updated 2 years ago
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Oct 1, 2026Updated last month
- ReaxFF potentials for cement based material☆13Sep 26, 2023Updated 3 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Updated this week
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 5 years ago
- A toolkit for querying data in OQMD.☆23Jan 2, 2022Updated 4 years ago
- ☆28Jun 23, 2024Updated 2 years ago
- APEX: Alloy Properties EXplorer using simulations☆49Jul 27, 2026Updated 3 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- Python-native(ish) implementation of Grimme's DFT-D3(BJ) correction for use in Atomic Simulation Environment (ASE)☆10Aug 23, 2019Updated 7 years ago
- ☆10Sep 19, 2023Updated 3 years ago
- Data and python scripts for journal publication on "Accelerating High-Throughput Phonon Calculations via Machine Learning Universal Poten…☆10Dec 2, 2024Updated last year
- Moment Invariants Local Atomic Descriptor☆35Aug 20, 2024Updated 2 years ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆12Oct 8, 2021Updated 5 years ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆93May 11, 2026Updated 5 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆22Nov 16, 2020Updated 5 years ago
- generator of simple atomistic models☆28Sep 13, 2018Updated 8 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Massively parallel hybrid particle-field molecular dynamics (hPF-MD) simulation method in Julia☆12Jan 14, 2022Updated 4 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated 10 months ago
- More efficient and faster version of pyscal☆31Oct 8, 2026Updated 3 weeks ago
- ☆34Feb 9, 2026Updated 8 months ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- mirrored from https://gitlab.com/ccp5/dl-poly/☆13Aug 21, 2026Updated 2 months ago
- A high performance mapping class to construct ElM2D plots from large datasets of inorganic compositions.☆10Oct 8, 2026Updated 3 weeks ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆27Jul 19, 2021Updated 5 years ago
- Python tools for neutron scattering data analysis☆14Dec 8, 2020Updated 5 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- A hierarchical, component based molecule builder☆231Updated this week
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆14Apr 19, 2021Updated 5 years ago
- ☆21Jul 16, 2020Updated 6 years ago
- A tool for constructing accurate machine learning force fields in moir\'e systems☆22Feb 12, 2026Updated 8 months ago
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆72Jul 25, 2026Updated 3 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆159Jun 27, 2024Updated 2 years ago
- Sampling-based approach to analyse neural networks using TensorFlow☆23Apr 10, 2019Updated 7 years ago