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☆52Updated 2 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆24Updated 2 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- ☆20Updated last year
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated last month
- Random symmetric initialization of crystals☆21Updated 7 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- Quick tools for materials chemistry☆17Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 11 months ago
- Tracking citations of atomistic simulation engines☆21Updated last month
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 5 years ago
- ☆18Updated 6 years ago
- A tool for calculating distortion parameters in coordination complexes.☆16Updated 2 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 8 months ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- ☆21Updated 5 years ago
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆24Updated 2 years ago
- ☆17Updated 7 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 3 years ago
- The Element Movers Distance for chemical composition similarity☆34Updated 3 months ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- Utility for applying the distortion symmetry method.☆28Updated last year
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated 11 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- LAMMPS plugin for AiiDA☆25Updated 2 weeks ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- A software for automating materials science computations☆30Updated 2 weeks ago
- A collection of files related to machine learning force fields☆21Updated last year
- high dimensional neural network potential☆23Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 4 months ago