A Python 3 script to visualise atomic displacement using the Vesta file format
☆22Apr 19, 2020Updated 5 years ago
Alternatives and similar repositories for vesta_vectors
Users that are interested in vesta_vectors are comparing it to the libraries listed below
Sorting:
- A unified package for post-processing optical properties of point defects from first principles calculation.☆11Nov 10, 2025Updated 3 months ago
- A Benchmarking Framework for Crystal GNNs☆20Jan 3, 2024Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆44Feb 24, 2025Updated last year
- ☆17Mar 24, 2025Updated 11 months ago
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 2 months ago
- Quick tools for materials chemistry☆19May 29, 2024Updated 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 …☆22Apr 30, 2025Updated 10 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Jan 12, 2026Updated last month
- Implementation for computing nonradiative recombination rates in semiconductors☆49Nov 6, 2025Updated 3 months ago
- Band structure unfolding made easy!☆61Feb 8, 2026Updated 3 weeks ago
- Library for Crystal Symmetry in Rust☆70Updated this week
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆22Oct 15, 2024Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- Python package to analyse the structural dynamics of perovskites☆49Jan 14, 2026Updated last month
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 5 years ago
- Jupyter notebooks outlining theory and calculations for hot polaron cooling in halide perovskite solar cells☆10Feb 23, 2018Updated 8 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- Software to study polarization and topological properties of crystalline solids☆31Nov 15, 2024Updated last year
- ☆31Dec 27, 2024Updated last year
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆48May 6, 2024Updated last year
- ☆13Jan 4, 2024Updated 2 years ago
- Unfolding the band structure of a supercell obtained with VASP☆25Dec 28, 2022Updated 3 years ago
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years ago
- Tools to help study and analyze the hot carrier generation and relaxation in plasmonic nanoparticles☆14Jan 19, 2025Updated last year
- materials science related animations☆13Jan 9, 2025Updated last year
- TDEP Tutorials☆34Jun 1, 2025Updated 9 months ago
- ☆13Oct 18, 2022Updated 3 years ago
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆134Feb 7, 2026Updated 3 weeks ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Jul 5, 2024Updated last year
- Online resource for introduction to crystallography at Imperial College London (MATE40004)☆14Nov 8, 2022Updated 3 years ago
- ☆62Jul 19, 2022Updated 3 years ago
- Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)☆15Oct 6, 2019Updated 6 years ago
- ☆11May 7, 2024Updated last year
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Aug 19, 2022Updated 3 years ago
- Fermi surface generation, analysis and visualisation.☆98Feb 25, 2026Updated last week
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆66Nov 26, 2025Updated 3 months ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 3 months ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Feb 23, 2026Updated last week