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Search results for dft ab initio

8 search results found

pyiron - an integrated development environment (IDE) for computational materials science.

Abacus Develop ⭐ 72

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

doped is a python package for setting up, parsing and analysing ab-initio defect calculations.

Shakenbreak ⭐ 63

Defect structure-searching employing chemically-guided bond distortions

Pseudo_dojo ⭐ 37

Python framework for generating and validating pseudo potentials

Easyunfold ⭐ 26

Band structure unfolding made easy!

Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)

Quantum_esperanto ⭐ 5

Very fast parser for the XML logs produced with the VASP, Vienna Ab initio Simulation Package

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1-8 of 8 search results

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