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
neuml/txtai
💡 All-in-one open-source embeddings database for semantic search, LLM orchestration and language model workflows
kochgroup/intro_pharma_ai
A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
nomic-ai/gpt4all
GPT4All: Run Local LLMs on Any Device. Open-source and available for commercial use.
workflowscommunity/workflowscommunity.github.io
Source code for the https://workflows.community website
SMTG-Bham/easyunfold
Band structure unfolding made easy!
janosh/matbench-discovery
An evaluation framework for machine learning models simulating high-throughput materials discovery.
charnley/rmsd
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
bjmorgan/kinisi
A Python package for estimating diffusion properties from molecular dynamics simulations.
theochem/tinydft
A minimalistic atomic Density Functional Theory (DFT) code
chrisjsewell/ase-notebook
Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
libAtoms/QUIP
libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
hkneiding/tmQMg
Repository for the tmQMg dataset files and analysis scripts.
jrschmidt2/periodic-NBO
Chengcheng-Xiao/VASP_LOL
VASP - Localized Orbital Locator + Electron Localizability Indicator
schwallergroup/ai4chem_course
EPFL CH-457 "AI for chemistry"
enze-chen/mi-book-2022
Jupyter Book source files for 2022 MSD summer research internship.
enze-chen/mi-book-2021
Jupyter Book source files for MSD summer research internship.
materialsproject/dash-mp-components
Plotly Dash components developed by the Materials Project
TUCAN-nest/TUCAN
A molecular identifier and descriptor for all domains of chemistry.
spglib/spgrep
On-the-fly generator of space-group irreducible representations
Materials-Consortia/.github
JuliaDiff/FiniteDifferences.jl
High accuracy derivatives, estimated via numerical finite differences (formerly FDM.jl)
materialsvirtuallab/pymatgen-analysis-diffusion
This add-on to pymatgen provides tools for analyzing diffusion in materials.
flokno/tools.tdep
kylebystrom/pawpyseed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
naik-aakash/lobster-database-paper-analysis-scripts
Repository Consisting of analysis scripts
WassimTenachi/PhySO
Physical Symbolic Optimization
Open-Catalyst-Project/Open-Catalyst-Dataset
Workflow for creating and analyzing the Open Catalyst Dataset
microsoft/molskill
Extracting medicinal chemistry intuition via preference machine learning
kjappelbaum/awesome-chemistry-datasets
overview of datasets for ML in chemistry