A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.
☆22Oct 15, 2024Updated last year
Alternatives and similar repositories for XtraCrysPy
Users that are interested in XtraCrysPy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆19Aug 2, 2023Updated 2 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Aug 6, 2021Updated 4 years ago
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 4 years ago
- Effective mass calculation with DFT☆16Jan 20, 2026Updated 2 months ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆65Sep 17, 2023Updated 2 years ago
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Sep 5, 2023Updated 2 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- Unfolding the band structure of a supercell obtained with VASP☆25Dec 28, 2022Updated 3 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆28Jan 4, 2026Updated 2 months ago
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 3 months ago
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 5 years ago
- Interfacial Phonon code☆28Jul 31, 2022Updated 3 years ago
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 5 years ago
- Quick tools for materials chemistry☆19May 29, 2024Updated last year
- A tool for plotting phonon dispersion curves and phonon density of states.☆11Oct 1, 2020Updated 5 years ago
- ☆10Sep 26, 2025Updated 5 months ago
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Feb 1, 2026Updated last month
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- Tools for Phono(3)py power users.☆36Oct 23, 2023Updated 2 years ago
- 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
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Aug 23, 2021Updated 4 years ago
- First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures☆16Mar 5, 2024Updated 2 years ago
- Electron Density Plotter☆39Feb 6, 2025Updated last year
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆77Nov 17, 2025Updated 4 months ago
- band unfolding using quantum espresso☆12Jul 7, 2023Updated 2 years ago
- VASP Integrated Supporting Environment☆26Nov 10, 2025Updated 4 months ago
- A Basic Symmetry Module (Python)☆17Feb 21, 2026Updated last month
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- A high-performance framework for solving phonon and electron Boltzmann equations☆120Feb 28, 2026Updated 3 weeks ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Nov 6, 2024Updated last year
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆73May 20, 2025Updated 10 months ago
- Tools required to calculate the SLME of materials☆13Aug 28, 2024Updated last year
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆41Updated this week
- Construct phonon tight-binding model and calculate its topological properties☆27Sep 15, 2019Updated 6 years ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆19Mar 4, 2026Updated 2 weeks ago
- Defect analysis modules for pymatgen☆61Updated this week