https://github.com/basf/autoadsorbate

Chemical intuition for surface science in a package.

atomistic-modelling atomistic-simulations conformer-generation dataset-generation smiles-strings surface-detection

Last synced: 03 Apr 2026

https://github.com/basf/mopti

Lightweight tools for experimental design and multi-objective optimization.

bayesian-optimization experimental-design multiobjective-optimization optimization python

Last synced: 03 Apr 2026

https://github.com/basf/svelte-spectre

UI-kit based on *spectre.css* and powered by *svelte*

spectre spectre-css spectre-css-framework svelte

Last synced: 03 Apr 2026

https://github.com/basf/neural-fingerprint-uncertainty

Last synced: 03 Apr 2026

https://github.com/basf/metis-gui

Modular standalone fat-client GUI for X-ray diffraction data simulations, analysis, and sharing

optimade optimade-api svelte sveltejs

Last synced: 03 Apr 2026

https://github.com/basf/metis-bff

Backend-for-frontend for Metis

Last synced: 03 Apr 2026

https://github.com/basf/metis-backend

Scientific server implementation for the cloud environment

Last synced: 03 Apr 2026

https://github.com/basf/ribocleaner

Last synced: 03 Apr 2026

https://github.com/basf/pytopas

Bruker's TOPAS X-ray diffraction calculations parser

materials-design materials-informatics materials-science x-ray-diffraction x-ray-images x-ray-physics x-ray-spectroscopy

Last synced: 03 Apr 2026

https://github.com/basf/rormula

Formula parser and evaluator for Wilkinson Notation and dataframes arithmetics

doe experimental-design parser wilkinson

Last synced: 03 Apr 2026

https://github.com/basf/precomplex_generator

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-mechanism reaction-network transition-state

Last synced: 03 Apr 2026

https://github.com/basf/mbo

Last synced: 03 Apr 2026

https://github.com/basf/mlipx-hub

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.

Last synced: 03 Apr 2026

https://github.com/basf/xeredar

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.

endocrine-disruptor hazard-assessment mixed-models radar reactiv xeta

Last synced: 03 Apr 2026