Here are
33 public repositories
matching this topic...
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.
Updated
Aug 23, 2024
Python
Defect structure-searching employing chemically-guided bond distortions
Updated
Aug 23, 2024
Python
Quantum dynamics package based on tensor network states
Updated
Aug 24, 2024
Python
Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure
Updated
Jan 3, 2022
Python
A plugin to AiiDA for running simulations with VASP
Updated
Aug 27, 2024
Python
Band structure unfolding made easy!
Updated
Aug 26, 2024
Python
Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids
Updated
Jun 13, 2023
Python
A library of density matrix embedding theory (DMET).
Updated
Aug 19, 2024
Python
RosettaDesign using PyRosetta
Updated
Aug 22, 2019
Python
A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
Updated
Feb 18, 2024
Python
Materials informatics framework for ab initio data repositories
Updated
Aug 16, 2022
Python
A script that computationally designs a vaccine
Updated
Jan 9, 2022
Python
Semiemperical quasiharmonic thermal elasticity
Updated
Apr 19, 2024
Python
A Python module for scripting with Q-Chem
Updated
Aug 16, 2022
Python
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de ) for high-throughput electronic structure calculations.
Updated
Aug 5, 2024
Python
AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de ) for high-throughput electronic structure calculations.
Updated
Jul 18, 2024
Python
Calculate thermodynamic properties of matter using phonon gas model (PGM)
Updated
Sep 6, 2023
Python
Pseudopotential converter from upf to psp8
Updated
Jan 25, 2023
Python
Wannier & vASP Postprocessing module
Updated
Jan 3, 2023
Python
Extract patterns from ab-initio molecular dynamics simulations using machine learning.
Updated
May 18, 2024
Python
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