libAtoms / extxyzLinks
Extended XYZ specification and parsers
☆23Updated 3 months ago
Alternatives and similar repositories for extxyz
Users that are interested in extxyz are comparing it to the libraries listed below
Sorting:
- Quick Uncertainty and Entropy via STructural Similarity☆56Updated last month
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆41Updated this week
- A widget to visualize and edit atomic structures in Jupyter Notebook☆46Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- ☆73Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated last week
- python workflow toolkit☆43Updated last month
- A tool for finding optimized SQS structures tool written in C++☆61Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆36Updated 3 months ago
- Tools to interface ChIMES with various external codes.☆25Updated last week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated last week
- Library for Crystal Symmetry in Rust☆69Updated this week
- Analysis of quantum chemical interactions in molecules and solids.☆114Updated last week
- Band structure unfolding made easy!☆60Updated last month
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆44Updated 5 months ago
- ☆101Updated last year
- Tight Binding Machine Learning Toolkit☆45Updated 2 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated 2 weeks ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆44Updated 2 weeks ago
- Many-body dispersion library☆59Updated 3 months ago
- Grand canonical optimization of grain boundary phases.☆31Updated 9 months ago
- ☆31Updated 2 months ago
- ☆42Updated last week
- Compressive sensing lattice dynamics☆32Updated 11 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 4 months ago
- Tool for finding atomic environments in crystal structures☆23Updated 8 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Updated 4 months ago