Software

SODAS++: A Python toolkit for performing unsupervised graph manifold projections of atomistic trajectories/structures.

Website: Materials-Informatics-Laboratory/SODAS: Toolkit for the characterization of atomistic phase trajectories (github.com)

Manuscript: Aroboto, B., Chen, S., Hsu, T., Wood, B. C., Jiao, Y., Chapman, J., “Universal and interpretable classification of atomistic structural transitions via unsupervised graph learning“, Applied Physics Letters, September 2023 PDF

Catalyst: A Python API for atomic graph construction and graph neural network models (supervised and unsupervised).

Website: Materials-Informatics-Laboratory/Catalyst (github.com)