luzihen / pymatgen_examples
Some examples of using pymatgen code
☆22Updated 6 months ago
Alternatives and similar repositories for pymatgen_examples:
Users that are interested in pymatgen_examples are comparing it to the libraries listed below
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆16Updated 2 years ago
- Some useful vasp scripts and tools☆22Updated 5 years ago
- Tutorials showcasing various capabilities of Libra☆22Updated 3 weeks ago
- Defect analysis modules for pymatgen☆47Updated last week
- quick analysis of vasp calculation☆35Updated 9 months ago
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- Band structure unfolding made easy!☆48Updated last week
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆25Updated 9 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆27Updated 2 months ago
- python workflow for GW-BSE calculation☆27Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Tools for Phono(3)py power users.☆32Updated last year
- A code to compute the radial distribution function☆20Updated 6 years ago
- ☆14Updated 5 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆19Updated 6 years ago
- DFT post processing tools☆23Updated 8 months ago
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆28Updated 3 years ago
- ☆41Updated 6 years ago
- ☆20Updated last year
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆25Updated 5 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- ☆36Updated 5 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- A script for calculating Fermi-Softness.☆13Updated 3 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated 10 months ago
- A Python suite for manipulating VASP input and output☆45Updated 9 months ago
- A open source program for materials simulation data process, which is mainly based on Pymatgen code☆22Updated 5 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆18Updated 2 years ago
- TDEP Tutorials☆25Updated 3 months ago