KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
☆40Apr 2, 2026Updated last week
Alternatives and similar repositories for kliff
Users that are interested in kliff are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated last year
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated 3 months ago
- Deprecated - see `pair_nequip_allegro`☆44Apr 25, 2025Updated 11 months ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 7 months ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 7 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.
- Sparse Linear Regression Models☆19Updated this week
- Calculates the pair distribution function (PDF) of a POSCAR file.☆12Mar 7, 2016Updated 10 years ago
- Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.☆16Mar 6, 2026Updated last month
- A general parser for VASP☆15Updated this week
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Sep 24, 2025Updated 6 months ago
- UF3: a python library for generating ultra-fast interatomic potentials☆71Feb 26, 2026Updated last month
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆26Feb 5, 2024Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆45Feb 24, 2025Updated last year
- A conda-smithy repository for lammps.☆10Mar 16, 2026Updated 3 weeks ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆36Updated this week
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43Mar 14, 2026Updated 3 weeks ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆19Dec 31, 2025Updated 3 months ago
- Curatable database for experimental and theoretical data on solid materials.☆13Sep 21, 2025Updated 6 months ago
- Codes for translating structural defects to atomic properties☆14Sep 12, 2022Updated 3 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- A python library for calculating materials properties from the PES☆136Updated this week
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆17Nov 20, 2025Updated 4 months ago
- This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful u…☆83Mar 30, 2026Updated last week
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆20Mar 13, 2023Updated 3 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆51Feb 23, 2026Updated last month
- An interactive viewer☆14Jun 17, 2020Updated 5 years ago
- ML benchmarking and pipeling framework☆15Oct 28, 2025Updated 5 months ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 4 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated 2 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 6 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- jobflow-remote is a Python package to run jobflow workflows on remote resources.