Extended XYZ specification and parsers
☆24Nov 1, 2025Updated 4 months ago
Alternatives and similar repositories for extxyz
Users that are interested in extxyz are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Suite for Analysis of Molecular Simulations☆11Mar 16, 2026Updated last week
- DFT-D3 interface☆12Apr 3, 2023Updated 2 years ago
- An interactive viewer☆14Jun 17, 2020Updated 5 years ago
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Jan 12, 2021Updated 5 years ago
- Tutorials for DeepModeling projects.☆16Mar 11, 2026Updated last week
- LAttice DYnamic tools☆16Nov 17, 2025Updated 4 months ago
- cif2cell compatible with Python 3+☆12Sep 30, 2022Updated 3 years ago
- Tools for machine learnt interatomic potentials☆44Updated this week
- Fortran and Python library to predict material interface structures☆21Updated this week
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆15Jul 20, 2024Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆42Updated this week
- Python scripts to postprocess Quantum Espresso calclations.☆20Mar 21, 2020Updated 6 years ago
- A simple X11 molecular viewer☆22Mar 16, 2026Updated last week
- ☆12Apr 9, 2025Updated 11 months ago
- Particle-mesh based calculations of long-range interactions in JAX☆26Mar 11, 2026Updated last week
- ☆12Sep 24, 2024Updated last year
- Highlight and normalize unicode homoglyphs in Vim.☆12Feb 11, 2026Updated last month
- ☆21Jun 15, 2021Updated 4 years ago
- TFN layers built using Tensorflow 2☆15Jul 15, 2021Updated 4 years ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆252Updated this week
- ☆66Dec 10, 2025Updated 3 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated last month
- A suite of React components for the Materials Project, developed for use in Crystal Toolkit and the Materials Project public website.☆30Mar 12, 2026Updated last week
- A tiny package to compute the dynamics of stochastic and molecular simulations☆33Jul 11, 2023Updated 2 years ago
- Computing representations for atomistic machine learning☆79Updated this week
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆45Updated this week
- An implementation of ARMCI using MPI one-sided communication (RMA)☆16Oct 28, 2025Updated 4 months ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆56Jan 9, 2026Updated 2 months ago
- Machine Learned Interatomic Potential Tools☆24Mar 16, 2026Updated last week
- Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm☆14May 5, 2025Updated 10 months ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆182Oct 17, 2025Updated 5 months ago
- Tools to interface ChIMES with various external codes.☆25Feb 13, 2026Updated last month
- Organization for hosting of online conferences☆24Updated this week
- jobflow is a library for writing computational workflows.