KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
☆40Mar 14, 2026Updated last week
Alternatives and similar repositories for kliff
Users that are interested in kliff are comparing it to the libraries listed below
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 2 months ago
- Deprecated - see `pair_nequip_allegro`☆44Apr 25, 2025Updated 10 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 6 months ago
- Sparse Linear Regression Models☆19Mar 14, 2026Updated last 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 2 weeks ago
- A general parser for VASP☆15Updated this week
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Sep 24, 2025Updated 5 months ago
- UF3: a python library for generating ultra-fast interatomic potentials☆70Feb 26, 2026Updated 3 weeks ago
- 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.☆10Updated this week
- 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☆44Mar 14, 2026Updated last week
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated 11 months ago
- 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 2 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☆132Updated this week
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆16Nov 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 2, 2026Updated 2 weeks ago
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆38Updated this 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 3 weeks ago
- An interactive viewer☆14Jun 17, 2020Updated 5 years ago
- ⚛ download and manipulate atomistic datasets