KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
☆40Mar 1, 2026Updated this week
Alternatives and similar repositories for kliff
Users that are interested in kliff are comparing it to the libraries listed below
Sorting:
- Deprecated - see `pair_nequip_allegro`☆44Apr 25, 2025Updated 10 months ago
- Calculates the pair distribution function (PDF) of a POSCAR file.☆12Mar 7, 2016Updated 9 years ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated 11 months ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 6 months ago
- Codes for translating structural defects to atomic properties☆14Sep 12, 2022Updated 3 years ago
- A general parser for VASP☆15Feb 24, 2026Updated last week
- 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
- A lightweight python package for reading and writing VASP ML_AB files☆44Feb 24, 2025Updated last year
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 6 months ago
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆19Dec 31, 2025Updated 2 months ago
- UF3: a python library for generating ultra-fast interatomic potentials☆70Updated this week
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆36Feb 23, 2026Updated last week
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Sep 24, 2025Updated 5 months ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44Jan 28, 2026Updated last month
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆26Feb 5, 2024Updated 2 years ago
- Sparse Linear Regression Models☆19Updated this week
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- A python library for calculating materials properties from the PES☆131Feb 23, 2026Updated last week
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆22Oct 15, 2024Updated last year
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆20Mar 13, 2023Updated 2 years ago
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Feb 1, 2026Updated last month
- Atomistic Manipulation Toolkit☆36Aug 27, 2025Updated 6 months ago
- Point symmetry analysis tool for theoretical chemistry objects☆21Dec 2, 2025Updated 3 months ago
- Calculating paramagnetic NMR effects in proteins☆10May 20, 2022Updated 3 years ago
- A conda-smithy repository for lammps.☆10Sep 12, 2025Updated 5 months ago
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago
- Curatable database for experimental and theoretical data on solid materials.☆13Sep 21, 2025Updated 5 months ago
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago
- The TurboGAP code☆21Updated this week
- Python library written in C++ for calculation of local atomic structural environment☆69Sep 4, 2024Updated last year
- Machine Learning Interatomic Potential Predictions☆94Feb 15, 2024Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆50Feb 23, 2026Updated last week
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆37Updated this week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated last month
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Feb 14, 2023Updated 3 years ago
- GPUMD and LAMMPS helper functions for thermal computations☆10May 21, 2022Updated 3 years ago
- ☆11Jan 5, 2022Updated 4 years ago