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
JaGeo's Stars
hits-ccc/MAOC
This repository was created to provide code and data to support the article "Matrix of Orthogonalised Atomic Orbital Coefficients Representation for Radicals and Ions."
CJBartel/compmatscipy
materials-data-facility/llm-resources
KindXiaoming/pykan
Kolmogorov Arnold Networks
pozzo-research-group/jubilee_pipette_BOdemo
Color matching bayesian optimization with jubilee, rewritten to use pipette
src47/multibax-sklearn
Design space subset estimation using Bayesian algorithm execution with sklearn GP models
Matgenix/atomate2-turbomole
Workflows for Turbomole
dd-debug/synthesis_planning_algorithm
A synthesis planning algorithm designed by Jiadong Chen, Wenhao Sun, in University of Michigan.
pandas-dev/pandas
Flexible and powerful data analysis / manipulation library for Python, providing labeled data structures similar to R data.frame objects, statistical functions, and much more
kdmsit/Awesome-Crystal-GNNs
This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials
astral-sh/uv
An extremely fast Python package and project manager, written in Rust.
davSchnieders/LOBSTERSchool
AccelerationConsortium/ac-microcourses
Microcourses hosted by the Acceleration Consortium for self-driving lab topics.
EpistasisLab/tpot
A Python Automated Machine Learning tool that optimizes machine learning pipelines using genetic programming.
Andrew-S-Rosen/pymatgen-io-validation
Comprehensive input/output validator. Made with the initial purpose of ensuring VASP calculations in the MP Database are compatible, with possible future expansion to cover other codes.
ingig/code-narrator
Self documenting tool using OpenAI API. It also can document your project
Koushikl0l/Machine_learning_from_scratch
yimavxia/MLUHIP
Data and script for journal publication on "Machine Learning a Universal Harmonic Interatomic Potential for Predicting Phonons in Crystalline Solids"
MDAnalysis/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
ilyes319/mace-tutorials
Collection of tutorials to use the MACE machine learning force field.
WMD-group/PyTASER
Python package to simulate differential absorption spectra of crystals from first principles
ajjackson/hiphive-sandpit
Container for testing some phonon methods with hiphive
AdrianVollmer/Zundler
Bundle assets of distributed HTML docs into one self-contained HTML file
rpw199912j/matsci_animation
materials science related animations
anthony-wang/BestPractices
Things that you should (and should not) do in your Materials Informatics research.
lantunes/CrystaLLM
A Large Language Model of the CIF format for Crystal Structure Generation
jla-gardner/nnp-pre-training
atomistic-machine-learning/SchNet
SchNet - a deep learning architecture for quantum chemistry
yunjey/pytorch-tutorial
PyTorch Tutorial for Deep Learning Researchers
continuous-symmetry-measure/shape