SINGROUP / matidLinks
MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers in the automated analysis and labeling of atomistic datasets.
☆23Updated last year
Alternatives and similar repositories for matid
Users that are interested in matid are comparing it to the libraries listed below
Sorting:
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆42Updated last year
- The Element Movers Distance for chemical composition similarity☆35Updated 6 months ago
- This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical prop…☆11Updated 11 months ago
- A tool for calculating distortion parameters in coordination complexes.☆16Updated 5 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated 2 weeks ago
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆51Updated last month
- ☆21Updated 6 years ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- Some ongoing projects in Zhu's group☆28Updated last year
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆19Updated 10 months ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆26Updated 2 years ago
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆25Updated 3 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- ☆22Updated 2 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 10 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- LAMMPS plugin for AiiDA☆25Updated last week
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆31Updated 2 months ago
- Defect analysis modules for pymatgen☆56Updated last week
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 3 years ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated 2 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆21Updated 5 months ago
- 2017-09-26 Linux source.☆17Updated 3 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- NIST Interatomic Potential Repository property calculation tools☆24Updated 2 months ago
- ☆26Updated last year