libAtoms / extxyz
Extended XYZ specification and parsers
☆17Updated 6 months ago
Alternatives and similar repositories for extxyz:
Users that are interested in extxyz are comparing it to the libraries listed below
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated 3 weeks ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆30Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆31Updated this week
- An algorithm to match crystal structures atom-to-atom☆52Updated last year
- Library for Crystal Symmetry in Rust☆42Updated this week
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆11Updated 2 weeks ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆42Updated this week
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆17Updated this week
- Tracking citations of atomistic simulation engines☆19Updated this week
- Random symmetric initialization of crystals☆20Updated 7 years ago
- ☆39Updated this week
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Updated 5 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆27Updated last month
- Tool for finding atomic environments in crystal structures☆21Updated 6 months ago
- Minimum-strain symmetrization of Bravais lattices☆17Updated 4 years ago
- ☆19Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆30Updated this week
- Compute neighbor lists for atomistic systems☆36Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆65Updated last week
- ☆16Updated 3 years ago
- Geometric analysis of crystal structures☆15Updated 2 years ago
- ☆28Updated 3 weeks ago
- Tools for machine learnt interatomic potentials☆21Updated last week
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆33Updated 6 months ago
- python workflow toolkit☆37Updated last week
- A lightweight python package for reading and writing VASP ML_AB files☆34Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆41Updated 4 months ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆16Updated 4 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆23Updated last year
- Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.☆16Updated 5 months ago