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11 search results found
Quacc
⭐
137
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Aarontools.py
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33
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Quantum_package
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30
Set of quantum chemistry programs and libraries
Pynta
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29
Pynta - an automated workflow for reaction path exploration on metallic surfaces
Dft_pib_code
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26
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
Neural Network Models For Chemistry
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26
A collection of Nerual Network Models for chemistry
Neuralxc
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24
Implementation of a machine learned density functional
Ezreson
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21
An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.
Ecce
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7
The purpose of this repo is to allow continued development of the Extensible Computational Chemistry Environment (ECCE) which used to be maintained by the PNNL
Orca Input File
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6
Visual Studio Code Extension for ORCA inp-files
Libnxc
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6
A library for using machine-learned exchange-correlation functionals for density-functional theory
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1-11 of 11 search results
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