Berlin, Germany

J. George

Elite
@JaGeo

❤️ Materials Informatics. Acting Division Head @BAMresearch and Professor at University of Jena, Germany. Before: PostDoc at UCLouvain, PhD at RWTH Aachen

LobsterPy. Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry

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IR. Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP

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Advanced_Jobflow_Tutorial. This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational materials science

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TutorialAtomate2Forcefields. Tutorial to learn basic features of atomate2

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AtomicContributions. Vizualisation of Atomic Contributions to Phonon Modes

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PaulingPublication. This repository allows to reproduce the Assessment of the Pauling Rules

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LobsterAutomation. This is a package to reproduce the publication on Lobster automation

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Tutorial_ChemEnv. Jupyter Notebook

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ChemEnvFAQ. Scripts to answer frequently asked questions about Chemenv

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MolecularToolbox. Converts anisotropic displacement parameters to different parametrizations and can also handle Phonopy output.

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Phonons_GAPs_silicon. Repository to reproduce "Combining phonon accuracy with high transferability in Gaussian approximation potential models"

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JaGeo.github.io. HTML

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tools.tdep. Python

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ai4chem_course. EPFL CH-457 "AI for chemistry"

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tdep-tutorials. TDEP Tutorials

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mace-mp-03b-phonon-benchmark. Phonon calculations and evaluation for the MACE MP-0b3 model

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ADIS2023. ADIS 2023

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