This is your work, valued

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

123

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

17

TutorialAtomate2Forcefields. Tutorial to learn basic features of atomate2

15

AtomicContributions. Vizualisation of Atomic Contributions to Phonon Modes

13

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

10

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

4

Tutorial_ChemEnv. Jupyter Notebook

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ChemEnvFAQ. Scripts to answer frequently asked questions about Chemenv

2

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

2

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

2

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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