software
an overview of my software packages, research code, and data repositories
Software packages
Python package for topological analysis of crystalline and amorphous framework materials, including ring statistics, vertex symbols, and CARVS-style topology descriptors.
Coarse-graining Hybrid and Inorganic Crystals: tools for cleaning, coarse-graining, comparing, and analysing framework structures and crystal databases.
Research code for atomistic modelling, scattering-constrained refinement, and machine-learning workflows for complex materials.
Experimental and analysis tools
Python tools for fibre-photometry analysis workflows.
Utilities for applying corrections to fluorescence data and producing analysis plots.
Research code and data repositories
Research repository for modelling the structure and topology of amorphous metal–organic frameworks.
Supporting code and data for modelling geometrically frustrated structural complexity in amorphous calcium carbonate.
Supporting dataset for coarse-grained versus fully atomistic machine-learning models of zeolitic imidazolate frameworks.