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.

Formula parser and evaluator for Wilkinson Notation and dataframes arithmetics

A Python package for processing molecules with RDKit in scikit-learn

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.

Mambular is a Python package that simplifies tabular deep learning by providing a suite of models for regression, classification, and distributional regression tasks. It includes models such as Mambular, TabM, FT-Transformer, TabulaRNN, TabTransformer, and tabular ResNets.

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

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.

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

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.