peizong / DIST-Toolkit
Generate atomic structures for common defects in materials
☆18Updated 8 months ago
Alternatives and similar repositories for DIST-Toolkit:
Users that are interested in DIST-Toolkit are comparing it to the libraries listed below
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated 8 months ago
- ☆16Updated last month
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆13Updated 11 months ago
- Interfacial Phonon code☆25Updated 2 years ago
- Interfacial heat conductance☆12Updated 4 months ago
- A Python suite for manipulating VASP input and output☆44Updated 6 months ago
- Calculate 3rd order elastic constant.☆13Updated 3 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆19Updated 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 …☆20Updated 9 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated last year
- DFT post processing tools☆23Updated 5 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 4 years ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆22Updated 4 years ago
- Python Processing Tool for Vasp Ipnut/Output☆12Updated last year
- Implementation for computing nonradiative recombination rates in semiconductors☆41Updated 3 months ago
- Script to generate distorted perovskite structures☆10Updated 11 months ago
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆26Updated 2 weeks ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆41Updated this week
- Builds 2D heterostructures via coincidence lattice theory.☆13Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆38Updated 3 months ago
- quick analysis of vasp calculation☆35Updated 7 months ago
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆12Updated 4 years ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆11Updated 3 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆12Updated this week
- Tools for Phono(3)py power users.☆31Updated last year
- Automatic search for the most stable magnetic state of a given structure☆21Updated last year
- TDEP Tutorials☆24Updated last month
- Minimum-strain symmetrization of Bravais lattices☆17Updated 4 years ago
- AICON2: A program for calculating transport properties quickly and accurately☆15Updated last year