ml-evs / matadorView external linksLinks
βοΈ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery π electrode materials.
β34Feb 1, 2026Updated last week
Alternatives and similar repositories for matador
Users that are interested in matador are comparing it to the libraries listed below
Sorting:
- A general parser for VASPβ15Jan 26, 2026Updated 2 weeks ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/inβ¦β21Nov 20, 2024Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.β21Oct 15, 2024Updated last year
- β17Mar 24, 2025Updated 10 months ago
- Software to calculate magnetostriction coefficients and magnetoelastic constantsβ19Aug 2, 2023Updated 2 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.β26Jul 5, 2022Updated 3 years ago
- Helpers for working with pymatgen structure graphs.β12Feb 4, 2025Updated last year
- Vote on whether you think predicted crystal structures could be synthesisedβ18Jul 29, 2024Updated last year
- Quick tools for materials chemistryβ19May 29, 2024Updated last year
- Script library mainly about chemical physics.β24Jun 15, 2025Updated 7 months ago
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.β26Sep 1, 2022Updated 3 years ago
- Heavyweight plotting tools for ab initio calculationsβ242May 7, 2025Updated 9 months ago
- A tool for finding optimized SQS structures tool written in C++β62Dec 16, 2025Updated last month
- A PyMOL plugin for visualizing vibrations in molecules and solidsβ44Oct 8, 2025Updated 4 months ago
- Point symmetry analysis tool for theoretical chemistry objectsβ21Dec 2, 2025Updated 2 months ago
- β12Feb 28, 2020Updated 5 years ago
- Analysis of quantum chemical interactions in molecules and solids.β114Updated this week
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.β34Aug 19, 2022Updated 3 years ago
- Python code for the paper Bayesian Optimization of Nanoporous Materials.β22Mar 3, 2023Updated 2 years ago
- Dealing with slabs for first principles calculations of surfacesβ65Sep 17, 2023Updated 2 years ago
- Python package for calculating thermodynamic potentials from first-principles calculationsβ14Dec 22, 2023Updated 2 years ago
- Visualizationsβ14Jan 10, 2022Updated 4 years ago
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstructionβ15Sep 5, 2023Updated 2 years ago
- Predict materials properties using only the composition information!β17Jun 4, 2025Updated 8 months ago
- Simmate is a full-stack framework for chemistry research.β36Updated this week
- An overview over chemical datasets and where to find themβ17Aug 29, 2023Updated 2 years ago
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculationβ19Dec 31, 2025Updated last month
- A Python suite for manipulating VASP input and outputβ49Nov 6, 2025Updated 3 months ago
- Band structure unfolding made easy!β60Dec 12, 2025Updated 2 months ago
- MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchersβ¦β23Nov 28, 2023Updated 2 years ago
- A collection of structures, force constants and phonon data obtained from first-principles calculationsβ41Sep 13, 2020Updated 5 years ago
- A python library for calculating materials properties from the PESβ131Updated this week
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and β¦β22Apr 30, 2025Updated 9 months ago
- Curatable database for experimental and theoretical data on solid materials.β13Sep 21, 2025Updated 4 months ago
- Graph neural network for predicting energy of known and hypothetical crystal structuresβ10Jan 26, 2022Updated 4 years ago
- Threaded implementation of grid-based Bader charge analysis.β17Oct 19, 2023Updated 2 years ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defecβ¦β235Updated this week
- Python interface for VASPβ90Updated this week
- Python package to simulate differential absorption spectra of crystals from first principlesβ33Dec 21, 2025Updated last month