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Search results for vasp ab initio

9 search results found

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

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

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

Aiida Vasp ⭐ 42

A plugin to AiiDA for running simulations with VASP

Easyunfold ⭐ 26

Band structure unfolding made easy!

Materials informatics framework for ab initio data repositories

Mpds Ml Labs ⭐ 10

This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical properties from the only crystalline structure (POSCAR or CIF).

Quantum_esperanto ⭐ 5

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

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