ml-evs / matadorLinks
⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.
☆33Updated last week
Alternatives and similar repositories for matador
Users that are interested in matador are comparing it to the libraries listed below
Sorting:
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 11 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆42Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 2 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 …☆21Updated 5 months ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆21Updated 2 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- Quick tools for materials chemistry☆19Updated last year
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- ☆22Updated 2 years ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆19Updated 5 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Updated 4 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- Some ongoing projects in Zhu's group☆28Updated last year
- LAMMPS plugin for AiiDA☆25Updated last week
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆29Updated 3 years ago
- A Python suite for manipulating VASP input and output☆48Updated 2 months ago
- Band alignment plotting tool☆26Updated 6 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated last week
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Updated 3 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Updated 3 months ago
- Python package to simulate differential absorption spectra of crystals from first principles☆31Updated 2 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- ☆18Updated 4 years ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- zeo++ fork of the LSMO☆19Updated 2 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆25Updated 2 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆26Updated 2 years ago