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52 public repositories
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pyiron - an integrated development environment (IDE) for computational materials science.
Updated
Aug 27, 2024
Jupyter Notebook
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
Updated
Aug 29, 2024
Python
A fully automated approach to determine the melting temperature of crystalline materials
Updated
Jul 23, 2024
Jupyter Notebook
up-scale python functions for high performance computing
Updated
Aug 30, 2024
Python
User developments to extend and modify core pyiron functionality
Updated
Aug 27, 2024
Python
build, analyse and visualise atomistic structures for materials science
Updated
Aug 28, 2024
Python
Workshop - workflows for atomistic simulation (10-12 March 2021)
Updated
Jun 21, 2021
Jupyter Notebook
Software Tools from Atomistics to Phase Diagrams (November 10 and 11, 2020)
Updated
Nov 26, 2021
Jupyter Notebook
quantum espresso interface for pyiron based on ase
Updated
Dec 18, 2023
Jupyter Notebook
Ready-to-run Docker images containing pyiron applications
Updated
Aug 28, 2024
Dockerfile
Collaboration with the European Galaxy project located in Freiburg Germany.
Pyiron notebooks from our journal club
Updated
Jun 5, 2023
Jupyter Notebook
Website for pyiron - an integrated development environment (IDE) for computational materials science.
Updated
May 16, 2024
SCSS
"Nonequilibrium free-energy calculation of solids using LAMMPS" Rodrigo Freitas, Mark Asta, and Maurice de Koning. Computational Materials Science
Updated
Dec 11, 2020
Jupyter Notebook
Updated
Mar 23, 2020
Jupyter Notebook
Resource folder for pyiron - an integrated development environment (IDE) for computational materials science.
Updated
Jul 1, 2024
Shell
Example usage of the generalized dipole correction in DFT using SPHInX (see Freysoldt, et al. PRB 2020)
Updated
Mar 20, 2021
Jupyter Notebook
cp2k interface for pyiron based on pycp2k
Updated
Dec 10, 2021
Jupyter Notebook
Updated
Aug 7, 2020
Jupyter Notebook
This notebook shows how to use variance constrained semi grand canonical (VC-SGC) Molecular Dynamics/Monte Carlo (MD/MC) calculations in pyiron
Updated
Mar 20, 2021
Jupyter Notebook
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