libAtoms / extxyzLinks
Extended XYZ specification and parsers
☆18Updated 11 months ago
Alternatives and similar repositories for extxyz
Users that are interested in extxyz are comparing it to the libraries listed below
Sorting:
- Tools for machine learnt interatomic potentials☆30Updated this week
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated 7 months ago
- ☆21Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆38Updated 3 weeks ago
- Compute neighbor lists for atomistic systems☆53Updated last week
- Library for Crystal Symmetry in Rust☆52Updated 2 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆44Updated this week
- ☆17Updated 4 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- A pymatgen addon for parsing Quantum ESPRESSO files☆22Updated 6 months ago
- Generate symmetrized force constants☆21Updated 2 weeks ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.☆16Updated 2 months ago
- Random symmetric initialization of crystals☆21Updated 7 years ago
- 2017-09-26 Linux source.☆13Updated 3 years ago
- python workflow toolkit☆40Updated 4 months ago
- Tool for finding atomic environments in crystal structures☆21Updated last month
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last week
- Tracking citations of atomistic simulation engines☆21Updated last month
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 4 months ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 5 years ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆58Updated last week
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Updated 11 months ago
- Minimum-strain symmetrization of Bravais lattices☆17Updated 5 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 11 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆13Updated this week
- ☆18Updated this week
- Phonons from ML force fields☆21Updated 2 months ago