AstroPy

Python Materials Genomics: robust materials analysis library defining classes for structures and molecules with support for many electronic structure codes; foundational toolkit powering the Materials Project (Berkeley Lab, 1.8K+ stars)

Molecular dynamics analysis

Simulations of spiking neural networks.

A toolbox for machine learning in seismology, providing unified interfaces for deep learning seismic phase picking, earthquake detection, and waveform analysis across multiple benchmark datasets and pretrained models (397+ stars, actively maintained)

Makes alchemical free energy calculations easier by leveraging the full power and flexibility of the PyData stack.

Parallel computing with task scheduling.