tilde-lab / pycrystalLinks
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
☆11Updated 5 months ago
Alternatives and similar repositories for pycrystal
Users that are interested in pycrystal are comparing it to the libraries listed below
Sorting:
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆21Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- A Python 3 script to visualise atomic displacement using the Vesta file format☆21Updated 5 years ago
- Quick tools for materials chemistry☆19Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆20Updated 5 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Updated 4 months ago
- Bash and Python scripts to perform simple post-processing and analyses on VASP calculation outputs.☆25Updated 8 years ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Updated 7 months ago
- ☆22Updated 2 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated 2 years ago
- Official Repository of the Optados code☆24Updated 2 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 …☆22Updated 9 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- ☆30Updated last year
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- Practical guide on how to use VASP☆26Updated 5 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Updated 3 weeks ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆14Updated 6 years ago
- quick analysis of vasp calculation☆38Updated last year
- Visualizations☆14Updated 4 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- A Python suite for manipulating VASP input and output☆49Updated 3 months ago
- A simple walkthrough and template for NEB runs on VASP.☆18Updated 4 years ago
- VASP WAVECAR parser (Plotting pseudo wavefunction and get wavecar brief info)☆16Updated 3 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆22Updated 5 months ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 10 years ago
- ☆19Updated 7 years ago