GKieslich / crystITLinks
Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based on *.cif files.
☆16Updated last month
Alternatives and similar repositories for crystIT
Users that are interested in crystIT are comparing it to the libraries listed below
Sorting:
- ☆22Updated 2 years ago
- Random symmetric initialization of crystals☆25Updated 8 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
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Updated last month
- Python scripts to postprocess Quantum Espresso calclations.☆20Updated 5 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆21Updated last year
- A tool for finding optimized SQS structures tool written in C++☆62Updated last month
- Compressive sensing lattice dynamics☆32Updated 11 months ago
- Band structure unfolding made easy!☆60Updated 2 months ago
- Interfacial Phonon code☆28Updated 3 years ago
- Phonons from ML force fields☆23Updated 7 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago
- ☆21Updated last year
- 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
- 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
- Tools for Phono(3)py power users.☆35Updated 2 years ago
- A collection of files related to machine learning force fields☆22Updated 2 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Updated 4 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆15Updated last month
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆21Updated 5 years ago
- Python package to analyse the structural dynamics of perovskites☆48Updated 3 weeks ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 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…☆27Updated 2 years ago