pritampanda15 / wxDragon
Automated DFT Input File Generator using wxDragon
☆14Updated last year
Alternatives and similar repositories for wxDragon:
Users that are interested in wxDragon are comparing it to the libraries listed below
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- A script for calculating Fermi-Softness.☆13Updated 3 years ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆16Updated 2 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated 9 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆20Updated 2 years ago
- Tutorial material for hands-on sessions (work in progress)☆24Updated 3 years ago
- Quick tools for materials chemistry☆17Updated 10 months ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆19Updated 6 months ago
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- ☆25Updated 4 months ago
- Band structure unfolding made easy!☆50Updated this week
- 2017-09-26 Linux source.☆13Updated 3 years ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆9Updated 5 years ago
- Tracking citations of atomistic simulation engines☆19Updated last week
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 3 months ago
- ☆20Updated last year
- ☆14Updated 10 months ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆23Updated 4 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 year
- Library for Bayesian error estimation functionals for use in density functional theory codes☆24Updated 2 years ago
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆12Updated last year
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated 2 weeks ago
- TDEP Tutorials☆29Updated last week
- ☆11Updated 2 years ago
- ☆19Updated 4 months ago
- A fortran package and library for continuum embedding calculations in materials and molecules☆19Updated 3 weeks ago
- ☆14Updated 2 years ago