BASF

All

35 repositories

mlipx-hub
Public
The home of mlipx recipes and result data that can be updated by community members with new models and testing protocols. This repo can then be used with remote zndraw portal for quick visualization and analysis.
Python
•
GNU General Public License v3.0
•1•5•0•1•Updated Jul 25, 2025Jul 25, 2025
autoadsorbate
Public
Chemical intuition for surface science in a package.
dataset-generation atomistic-simulations surface-detection smiles-strings atomistic-modelling conformer-generation
Jupyter Notebook
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MIT License
•5•36•1•3•Updated Jul 24, 2025Jul 24, 2025
MolPipeline
Public
A Python package for processing molecules with RDKit in scikit-learn
Jupyter Notebook
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MIT License
•14•202•28•10•Updated Jul 23, 2025Jul 23, 2025
mopti
Public
Lightweight tools for experimental design and multi-objective optimization.
bayesian-optimization multiobjective-optimization experimental-design python optimization
Python
•3•30•9•0•Updated Jul 22, 2025Jul 22, 2025
metis-gui
Public
Modular standalone fat-client GUI for X-ray diffraction data simulations, analysis, and sharing
svelte sveltejs optimade optimade-api
Svelte
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BSD 3-Clause "New" or "Revised" License
•5•8•0•8•Updated Jul 21, 2025Jul 21, 2025
svelte-spectre
Public
UI-kit based on *spectre.css* and powered by *svelte*
spectre spectre-css spectre-css-framework svelte
Svelte
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BSD 3-Clause "New" or "Revised" License
•5•22•5•0•Updated Jul 7, 2025Jul 7, 2025
mlipx
Public
Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPs). It offers a growing set of evaluation methods alongside powerful visualization and comparison tools.
machine-learning materials-informatics testing-framework interatomic-potentials mlips
Python
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MIT License
•7•89•1•2•Updated Jul 1, 2025Jul 1, 2025
chemteb
Public
ChemTEB: Chemical Text Embedding Benchmark
Jupyter Notebook
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Apache License 2.0
•450•2•0•0•Updated Apr 13, 2025Apr 13, 2025
rormula
Public
Formula parser and evaluator for Wilkinson Notation and dataframes arithmetics
parser doe experimental-design wilkinson
Rust
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BSD 3-Clause "New" or "Revised" License
•0•4•0•0•Updated Apr 3, 2025Apr 3, 2025
xeredar
Public
Functions for automated statistical analysis of Xenopus Eleutherembryonic Thyroid Assays (XETA), Rapid Androgen Disruption Activity Reporter (RADAR) assays and Rapid Estrogen Activity In Vitro (REACTIV) assays.
radar hazard-assessment mixed-models xeta reactiv endocrine-disruptor
HTML
•0•0•0•0•Updated Mar 10, 2025Mar 10, 2025
precomplex_generator
Public
The precomplex generator is a tool for obtaining suitable input structures for automated transition-state (TS) searches (precomplexes) based on single-ended reaction path optimization algorithms.
quantum-chemistry reaction-network reaction-mechanism transition-state
Python
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GNU General Public License v3.0
•4•10•1•1•Updated Oct 9, 2024Oct 9, 2024
cheminformatics_ci_cd_template
Public
A CI/CD template for python projects using github actions
Python
•0•4•0•0•Updated Sep 10, 2024Sep 10, 2024
pytopas
Public
Bruker's TOPAS X-ray diffraction calculations parser
x-ray-physics x-ray-spectroscopy materials-science materials-informatics x-ray-diffraction x-ray-images materials-design
Python
•
BSD 3-Clause "New" or "Revised" License
•2•6•0•3•Updated Aug 27, 2024Aug 27, 2024
neural-fingerprint-uncertainty
Public
Python
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MIT License
•1•8•2•0•Updated Jul 25, 2024Jul 25, 2024
rxnmapper
Public
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
Python
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MIT License
•71•0•0•0•Updated Jul 2, 2024Jul 2, 2024
EnzSolvStab
Public
Studying Enzyme stability in organic co-solvents
Jupyter Notebook
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MIT License
•0•2•0•0•Updated May 21, 2024May 21, 2024
metis-backend
Public
Scientific server implementation for the cloud environment
Python
•
BSD 3-Clause "New" or "Revised" License
•4•7•4•0•Updated May 15, 2024May 15, 2024
ARCANA
Public
Package for the early-stage analysis and lifecycle monitoring of battery degradation
Python
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MIT License
•6•21•1•1•Updated Mar 16, 2024Mar 16, 2024
metis-bff
Public
Backend-for-frontend for Metis
JavaScript
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BSD 3-Clause "New" or "Revised" License
•5•7•11•10•Updated Feb 1, 2024Feb 1, 2024
pore_forming_protein_DLM
Public
Python
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MIT License
•0•1•0•0•Updated Aug 9, 2023Aug 9, 2023
EPPOontology
Public
Ontology for the respresentation of the information available in the EPPO Global Database.
semantics plants seeds pests chemical-industry
BSD 3-Clause "New" or "Revised" License
•0•6•0•0•Updated Jun 19, 2023Jun 19, 2023
doe
Public
Python package for flexible generation of D-optimal experimental designs
python optimization design-of-experiments experimental-design
Python
•
BSD 3-Clause "New" or "Revised" License
•6•12•3•1•Updated Jun 6, 2023Jun 6, 2023
rfieldclimate
Public
An R client for Fieldclimate API
r api-client
R
•
GNU General Public License v3.0
•1•2•1•0•Updated Mar 27, 2023Mar 27, 2023
rzentra
Public archive
An R client for Zentra Cloud API
r api-client
R
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GNU General Public License v3.0
•0•3•0•0•Updated Mar 16, 2023Mar 16, 2023
mace
Public
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Python
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Other
•305•1•0•0•Updated Feb 27, 2023Feb 27, 2023
mbo
Public
Python
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BSD 3-Clause "New" or "Revised" License
•0•4•0•0•Updated Nov 9, 2022Nov 9, 2022
pyTEM
Public
Control and Automation of Transmission Electron Microscopes
automation controller scripting ued tem transmission-electron-microscopy microcrystal-electron-diffraction python
Python
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MIT License
•1•13•0•0•Updated Aug 12, 2022Aug 12, 2022
shinyshval
Public
HTML
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European Union Public License 1.2
•0•0•0•0•Updated Jun 29, 2022Jun 29, 2022
expression_explorer
Public
R
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GNU Affero General Public License v3.0
•0•2•0•0•Updated Jun 2, 2022Jun 2, 2022
.github
Public
0•0•0•0•Updated Apr 23, 2022Apr 23, 2022