luzihen / pymatgen_examplesLinks
Some examples of using pymatgen code
☆22Updated 8 months ago
Alternatives and similar repositories for pymatgen_examples
Users that are interested in pymatgen_examples are comparing it to the libraries listed below
Sorting:
- 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
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆29Updated 3 years ago
- Tools for Phono(3)py power users.☆33Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated this week
- ☆14Updated 5 years ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 9 years ago
- Band structure unfolding made easy!☆53Updated this week
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆42Updated last year
- quick analysis of vasp calculation☆35Updated 11 months ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆21Updated 7 months ago
- VASP WAVECAR parser (Plotting pseudo wavefunction and get wavecar brief info)☆17Updated 2 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- A computational framework to automate point defect calculations☆36Updated 6 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- ☆20Updated last year
- Defect analysis modules for pymatgen☆49Updated this week
- Tutorials showcasing various capabilities of Libra☆23Updated 2 weeks ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆46Updated this week
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- TDEP Tutorials☆29Updated this week
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆24Updated 4 years ago
- A Python suite for manipulating VASP input and output☆46Updated 11 months ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆27Updated 8 months ago
- GUI4dft - first free SIESTA oriented GUI☆24Updated last week
- ☆41Updated 6 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 2 years ago
- ☆25Updated 5 months ago