Scientific software

Research code as a research contribution

Each project below is developed and maintained on GitHub. They aim to make specific sampling and representation-learning methods usable outside the group that developed them.

TRAILS-MD

Python

Lightweight, engine-agnostic framework for lineage-aware adaptive molecular-dynamics sampling.

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PathGennie

Python

Direction-guided adaptive-sampling framework for rapidly generating rare-event transition pathways.

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IceCoder

Python / PyTorch

Unsupervised representation-learning framework for classification and identification of ice polymorphs and liquid environments.

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SolOrder

Python / C++

Local solvation and structural-order-parameter analysis utilities for molecular simulations.

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Repository details are maintained on GitHub; visit each project for documentation, examples, and release history.