atztogo / cogue
Crsytal simulation tools
☆10Updated last month
Related projects ⓘ
Alternatives and complementary repositories for cogue
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆26Updated 3 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆37Updated 6 months ago
- A module for ASE for elastic constants calculation.☆35Updated 3 months ago
- Quick tools for materials chemistry☆14Updated 5 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 …☆20Updated 8 months ago
- Tools for Phono(3)py power users.☆30Updated last year
- Minimum-strain symmetrization of Bravais lattices☆17Updated 4 years ago
- TDEP Tutorials☆20Updated last year
- ☆18Updated 5 months ago
- Utility for applying the distortion symmetry method.☆28Updated 9 months ago
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆16Updated 4 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆25Updated 10 months ago
- A general parser for VASP☆13Updated this week
- Unfolding the band structure of a supercell obtained with VASP☆24Updated last year
- Phonon for AiiDA☆18Updated 5 months ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 2 years ago
- Interfacial Phonon code☆25Updated 2 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆21Updated 6 months ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆25Updated 9 years ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆15Updated 6 years ago
- cif2cell compatible with Python 3+☆11Updated 2 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆33Updated 4 months ago
- Scripts to extract various properties from VASP OUTCAR file☆11Updated last year
- ☆16Updated 4 years ago
- ☆14Updated 2 weeks ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆15Updated last year
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆22Updated 4 years ago
- Corrections for formation energy and eigenvalues for charged defect simulations☆11Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆14Updated 2 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 4 years ago