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Search results for computational chemistry dft

computational-chemistry x

9 search results found

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

Aarontools.py ⭐ 33

Python tools for automating routine tasks encountered when running quantum chemistry computations.

Quantum_package ⭐ 30

Set of quantum chemistry programs and libraries

Easyunfold ⭐ 26

Band structure unfolding made easy!

Neural Network Models For Chemistry ⭐ 26

A collection of Nerual Network Models for chemistry

Dft_pib_code ⭐ 26

Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)

Plots absorption spectra from from ORCA output files

Aiida Orca ⭐ 7

AiiDA Plugin for ORCA

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Python Computational Chemistry (133)

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