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☆18Updated 5 years ago
- Compressive sensing lattice dynamics☆31Updated 9 months ago
- ☆21Updated 11 months ago
- Band structure unfolding made easy!☆58Updated last month
- A general parser for VASP☆15Updated last week
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 3 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 5 months ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Updated 6 years ago
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆19Updated 5 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 4 years ago
- VASP Integrated Supporting Environment☆24Updated 3 weeks ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Tools for Phono(3)py power users.☆34Updated 2 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆47Updated last year
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- Visualizations☆14Updated 3 years ago
- Interfacial Phonon code☆28Updated 3 years ago
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆20Updated 2 weeks ago
- TDEP Tutorials☆34Updated 6 months ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆18Updated 4 months ago
- A tool for finding optimized SQS structures tool written in C++☆60Updated last week
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- A lightweight python package for reading and writing VASP ML_AB files☆42Updated 9 months ago
- ☆22Updated 2 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Updated 4 years ago