Sassafrass6 / XtraCrysPyLinks
A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.
☆20Updated 9 months ago
Alternatives and similar repositories for XtraCrysPy
Users that are interested in XtraCrysPy are comparing it to the libraries listed below
Sorting:
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 9 months ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 3 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated last month
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- Tools for Phono(3)py power users.☆34Updated last year
- Vizualisation of Atomic Contributions to Phonon Modes☆13Updated 9 months ago
- ☆23Updated last year
- Quick tools for materials chemistry☆17Updated last year
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 2 years ago
- TDEP Tutorials☆32Updated 2 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Updated last year
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated 3 months ago
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆29Updated 3 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- ☆19Updated 7 months ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆14Updated last week
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 4 years ago
- Interfacial Phonon code☆28Updated 3 years ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆16Updated 7 years ago
- Band alignment plotting tool☆26Updated 4 months ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆23Updated 2 years ago
- VASP Integrated Supporting Environment☆23Updated last month
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆29Updated 10 months ago
- ☆26Updated 7 months ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated this week