ab-initio
Here are 74 public repositories matching this topic...
Octoplot does quick pre-defined standard analyzing and plot routines on the results of ab-initio electronic structure calculations done with Octopus.
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Sep 6, 2021 - Python
SG15 pseudopotentials in psp8 converted from the upf files
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Sep 24, 2022
A plugin of Express.jl for handling the ab initio software Quantum ESPRESSO
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May 18, 2024 - Julia
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Apr 17, 2018 - Python
The repository contains a C++ code for the quantum molecular dynamics of the hydrogen molecule. The code can be found in the folder CODE, while a discussion of the outputs and the algorithms employed can be found in the REPORT folder.
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Sep 27, 2023 - C++
My own devel version of Quantum-Espresso
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Feb 9, 2021 - Fortran
ab Initio Neural Network Interatomic Engine
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May 21, 2022 - C++
A Julia version of https://github.com/MineralsCloud/qha (in progress)
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May 6, 2024 - Julia
C++ Computational Chemistry software designed mainly as a learning tool.
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Aug 6, 2019 - C++
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Jun 14, 2021 - C++
Ab initio calculation of the fully-relativistic electronic band structure of the group 14 monolayers using Quantum ESPRESSO
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Aug 26, 2020 - Shell
The Dark Matter Ab initio maGnon/phonon Interaction Calculator (DarkMAGIC) is a python package for computing DM interaction rates with collective excitations based on ab initio calculations of material properties.
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May 17, 2024 - Python
Multi-language library to deal with atomic simulations
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Apr 17, 2022 - Julia
Research Project under the guidance of Professor Ajit Rajwade
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Nov 6, 2018 - HTML
C++ package that provides tools for correcting structural predictions of proteins (eg. from X-Ray Crystallography or AlphaFold) using X-ray small-angle scattering (SAXS) in solution
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May 20, 2024 - C++
Prase and read QUESTAAL quantum calculation's output
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Feb 21, 2024 - Python
calculate matrix elements of chiral 3N interactions in Jacobi momentum space
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Feb 2, 2024 - C++
ParaGauss GPL, V3.2.1+
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Dec 19, 2014 - Fortran
Fast and simple way to electronic structure methods.
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May 21, 2024 - C++
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