JaGeo
❤️ Materials Informatics. Junior Group Leader @BAMresearch and Professor at University of Jena, Germany. Before: PostDoc at UCLouvain and PhD at RWTH Aachen
Federal Institute for Materials Research and TestingBerlin, Germany
Pinned Repositories
Advanced_Jobflow_Tutorial
This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational materials science
AtomicContributions
Vizualisation of Atomic Contributions to Phonon Modes
IR
Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP
LobsterPy
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
PaulingPublication
This repository allows to reproduce the Assessment of the Pauling Rules
TutorialAtomate2Forcefields
Tutorial to learn basic features of atomate2
atomate2
atomate2 is a library of computational materials science workflows
foundation
pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
phonopy
Phonon code
JaGeo's Repositories
JaGeo/IR
Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP
JaGeo/AtomicContributions
Vizualisation of Atomic Contributions to Phonon Modes
JaGeo/PaulingPublication
This repository allows to reproduce the Assessment of the Pauling Rules
JaGeo/LobsterAutomation
This is a package to reproduce the publication on Lobster automation
JaGeo/MolecularToolbox
Converts anisotropic displacement parameters to different parametrizations and can also handle Phonopy output.
JaGeo/Phonons_GAPs_silicon
Repository to reproduce "Combining phonon accuracy with high transferability in Gaussian approximation potential models"
JaGeo/Tutorial_ChemEnv
JaGeo/abinit
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.
JaGeo/abipy
Open-source library for analyzing the results produced by ABINIT
JaGeo/atomate
atomate is a powerful software for computational materials science and contains pre-built workflows.
JaGeo/crystaltoolkit
Crystal Toolkit is an interactive web app that allows you to import, view, analyze and transform crystal structures and molecules, including a suite of reusable web components to make your own materials science web apps. Project led by @mkhorton.
JaGeo/FakeCalculator
Some class for testing code
JaGeo/fireworks
The Fireworks Workflow Management Repo.
JaGeo/matgenb
Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
JaGeo/minima
Minima is a one-size-fits-all Jekyll theme for writers.
JaGeo/TestBinder
Test for Binder
JaGeo/TestBinder2
JaGeo/WebSlides
Create HTML presentations in seconds —