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/LobsterPy
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
JaGeo/Advanced_Jobflow_Tutorial
This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational materials science
JaGeo/TutorialAtomate2Forcefields
Tutorial to learn basic features of atomate2
JaGeo/ChemEnvFAQ
Scripts to answer frequently asked questions about Chemenv
JaGeo/JaGeo.github.io
JaGeo/ADIS2023
ADIS 2023
JaGeo/ai4chem_course
EPFL CH-457 "AI for chemistry"
JaGeo/tdep-tutorials
TDEP Tutorials
JaGeo/tools.tdep
JaGeo/.github
JaGeo/api
New API client for the Materials Project
JaGeo/atomate2
atomate2 is a library of computational materials science workflows
JaGeo/custodian
A simple, robust and flexible just-in-time job management framework in Python.
JaGeo/emmet
Be a master builder of databases of material properties. Avoid the Kragle.
JaGeo/Exercise4
JaGeo/Exercise4_1
JaGeo/foundation
JaGeo/Gaussian_Wave_Packet
Repo to simulate time-evolution of a Gaussian wave packet
JaGeo/JaGeo
JaGeo/jobflow
jobflow is a library for writing computational workflows.
JaGeo/machine-learning-book
Code Repository for Machine Learning with PyTorch and Scikit-Learn
JaGeo/Mastodon-OpenScience
Tool to bulk follow accounts related Open Science on Mastodon. Runs at https://germanrepro.github.io/Mastodon-OpenScience/ Based on the DIY webapp to bulk follow sociological accounts on Mastodon by David Adler, Thomas Haase & Hendrik Erz.
JaGeo/matgenb
Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
JaGeo/mi-book-2021
Jupyter Book source files for MSD summer research internship.
JaGeo/phonopy
Phonon code
JaGeo/pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
JaGeo/pymatviz
A toolkit for visualizations in materials informatics.
JaGeo/quantum_espresso_pyiron_base
Demonstrate how to calculate the bulk modulus with quantum espresso using the pyiron_base workflow framework.
JaGeo/stable-diffusion
JaGeo/SynCoTrain
Co-Training for Crystal Synthesizability Prediction