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The Wayback Machine - https://web.archive.org/web/20200718000413/https://github.com/topics/ab-initio
Here are
38 public repositories
matching this topic...
The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our
https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.
Updated
May 18, 2020
Fortran
pyiron - an integrated development environment (IDE) for computational materials science.
Updated
Jul 17, 2020
Python
Curated list of known efforts in materials informatics
Density-functional toolkit
Updated
Jul 17, 2020
Julia
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Updated
Jul 17, 2020
Fortran
Python framework for generating and validating pseudo potentials
Updated
Mar 13, 2020
Jupyter Notebook
Materials informatics framework for ab initio data repositories
Updated
Jul 17, 2020
Python
Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure
Updated
Jun 16, 2020
Python
A plugin to AiiDA for running simulations with VASP
Updated
Jul 11, 2020
Python
An interface for ELK-Wannier90 calculations
Updated
Mar 2, 2019
Fortran
A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
Updated
May 6, 2020
Python
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).
Updated
Jun 17, 2020
HTML
VASP Syntax for the VIM editor
Updated
Feb 13, 2019
Vim script
RosettaDesign using PyRosetta
Updated
Aug 22, 2019
Python
A script that computationally designs a vaccine
Updated
May 10, 2020
Python
Very fast XML parser for DFT outputs produced with the VASP, Vienna Ab initio Simulation Package
Updated
Dec 21, 2019
Python
A bash script for an automated Rosetta Abinitio folding simulation on an HPC
Updated
Jun 18, 2019
Shell
This a toolkit repository to read, and analysis ab initio molecular dynamics simulations
Updated
May 19, 2017
MATLAB
The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials
Updated
May 24, 2019
Fortran
Vpqrs is a repo for useful scripts for ab-initio calculations.
Updated
Feb 12, 2019
Perl
Automated AiiDA workflows based on the MPDS data platform using the CRYSTAL first-principles materials simulations
Updated
Jul 17, 2020
Python
Origen is the ORCA Input Generator. You know what it does, right?
Updated
Jun 28, 2017
Python
Yet another cloud computing scheduler for the first-principles simulations of crystals
Updated
Apr 27, 2020
Python
Multi-language library to deal with atomic simulations
Updated
Jun 2, 2020
Julia
Prase and read QUESTAAL quantum calculation's output
Updated
May 21, 2020
Python
T4ME - Transport 4 MatErials - A code to calculate the charge transport in materials, from analytic models and ab-initio
Updated
Nov 21, 2019
Python
Updated
Dec 19, 2014
Fortran
Compiled binaries and sources of Quantum ESPRESSO, redistributed by AdvanceSoft Corp.
Updated
Jun 29, 2018
Fortran
pyOptking: A Python version of the PSI4 geometry optimization program by R.A. King
Updated
Dec 4, 2018
Python
My own devel version of Quantum-Espresso
Updated
Jun 24, 2019
Fortran
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