Sassafrass6 / XtraCrysPy
A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.
☆19Updated 6 months ago
Alternatives and similar repositories for XtraCrysPy:
Users that are interested in XtraCrysPy are comparing it to the libraries listed below
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated this week
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- Tools for Phono(3)py power users.☆33Updated last year
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆20Updated 2 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆21Updated 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
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 3 months ago
- ☆19Updated 4 months ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- TDEP Tutorials☆29Updated 2 weeks ago
- Quick tools for materials chemistry☆17Updated 11 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 2 months ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated 3 weeks ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆12Updated 3 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 3 months ago
- Suite of Python scripts for Perturbo testing and postprocessing☆11Updated last month
- Molecular dynamics package designed for the SIESTA DFT code.☆14Updated 3 weeks ago
- ☆20Updated last year
- ☆25Updated 4 months ago
- Interfacial Phonon code☆26Updated 2 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 6 months ago
- ☆11Updated 2 years ago
- A simple walkthrough and template for NEB runs on VASP.☆15Updated 3 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated 3 months ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆17Updated 7 months ago
- ☆16Updated 3 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago