atztogo / cogueLinks
Crsytal simulation tools
☆10Updated this week
Alternatives and similar repositories for cogue
Users that are interested in cogue are comparing it to the libraries listed below
Sorting:
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 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
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆18Updated last month
- Utility for applying the distortion symmetry method.☆28Updated last year
- Quick tools for materials chemistry☆19Updated last year
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Updated 4 years ago
- Electro-Chemical Optimizer☆12Updated 9 months ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated 2 years ago
- ☆12Updated 5 years ago
- A general parser for VASP☆15Updated last week
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated last year
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated last year
- Corrections for formation energy and eigenvalues for charged defect simulations☆14Updated 2 years ago
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 3 years ago
- A shell script for calculating many interesting materials' parameters for photovoltaic applications, includng Band gap, polarisation☆23Updated 10 years ago
- Calculate 3rd order elastic constant.☆13Updated 10 months ago
- This is a GPU optimized version of ShengBTE.☆19Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆22Updated 5 months ago
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆41Updated 5 years ago
- Generate isosurface from density data☆14Updated 8 months ago
- Interfacial Phonon code☆28Updated 3 years ago
- ☆21Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Updated 4 months ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆23Updated 5 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Updated 3 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆20Updated 5 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- AICON2: A program for calculating transport properties quickly and accurately☆15Updated 2 years ago
- TDEP Tutorials☆34Updated 7 months ago