pmla / evgrafLinks
Geometric analysis of crystal structures
☆15Updated 3 years ago
Alternatives and similar repositories for evgraf
Users that are interested in evgraf are comparing it to the libraries listed below
Sorting:
- Minimum-strain symmetrization of Bravais lattices☆17Updated 5 years ago
- ☆19Updated 6 months ago
- A general parser for VASP☆13Updated last week
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last week
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆16Updated 2 months ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- Interfacial Phonon code☆27Updated 2 years ago
- python workflow for GW-BSE calculation☆28Updated 2 years ago
- TDEP Tutorials☆30Updated 3 weeks ago
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 2 years ago
- Tools for Phono(3)py power users.☆33Updated last year
- ☆20Updated last year
- TB3Py: Two- and three-body tight-binding calculations for materials☆18Updated 8 months ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 8 months ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- Band structure unfolding made easy!☆53Updated 2 weeks ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated last week
- Generate symmetrized force constants☆21Updated last week
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆17Updated 2 weeks ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆47Updated last week
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆13Updated 3 years ago
- Random symmetric initialization of crystals☆21Updated 7 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 …☆20Updated last month
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆19Updated last week
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆43Updated last year