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.

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

Mambular is a Python package that brings the power of Mamba architectures to tabular data, offering a suite of deep learning models for regression, classification, and distributional regression tasks. This includes models like Mambular, FT-Transformer, TabTransformer and tabular ResNets.

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.

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

A CI/CD template for python projects using github actions

Bruker's TOPAS X-ray diffraction calculations parser

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.

Formula parser and evaluator for Wilkinson Notation and dataframes arithmetics