ml-evs / matadorLinks
βοΈ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery π electrode materials.
β33Updated 2 weeks ago
Alternatives and similar repositories for matador
Users that are interested in matador are comparing it to the libraries listed below
Sorting:
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and β¦β20Updated 4 months ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.β20Updated 11 months ago
- Gaussian and Lorentzian smearing of simulated spectraβ41Updated 11 months ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculationsβ23Updated 2 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Researchβ¦β27Updated 2 years ago
- Phonon for AiiDAβ20Updated last week
- Python package for calculating thermodynamic potentials from first-principles calculationsβ14Updated last year
- Quick tools for materials chemistryβ19Updated last year
- VASP Integrated Supporting Environmentβ24Updated 3 months ago
- LAMMPS plugin for AiiDAβ25Updated this week
- A for finding optimized SQS structures tool written in C++β50Updated this week
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eqβ¦β29Updated 3 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamicsβ21Updated 2 years ago
- An algorithm to match crystal structures atom-to-atomβ53Updated 2 years ago
- Defect analysis modules for pymatgenβ55Updated last week
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.β14Updated 3 weeks ago
- β22Updated 2 years ago
- Some ongoing projects in Zhu's groupβ28Updated last year
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASPβ29Updated 4 years ago
- Python package for enhancing VASP AIMD simulations and analysisβ13Updated 2 months ago
- β20Updated 9 months ago
- Band structure unfolding made easy!β55Updated 2 weeks ago
- Utility for applying the distortion symmetry method.β28Updated last year
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/inβ¦β19Updated 9 months ago
- Library for Bayesian error estimation functionals for use in density functional theory codesβ26Updated 2 years ago
- A Python suite for manipulating VASP input and outputβ48Updated last month
- β26Updated 8 months ago
- A computational framework to automate point defect calculationsβ38Updated 7 years ago
- Python package to simulate differential absorption spectra of crystals from first principlesβ31Updated last month
- Dealing with slabs for first principles calculations of surfacesβ64Updated 2 years ago