software

code and data related to my research

packages

Year Name Description Paper Link
2021 OSDB Web interface to design templates for zeolites paper OSDB
2021 GULPy Python interface to the General Utility Lattice Program (GULP) paper GitHub
2021 VOID Library to dock molecules in nanoporous materials paper GitHub

analysis/reproducibility

Repositories containing data/instructions to reproduce my papers.

Year Article Name Paper Link
2022 Repurposing Templates for Zeolite Synthesis from Simulations and Data Mining paper GitHub
2021 Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks paper GitHub
2021 A priori control of zeolite phase competition and intergrowth with high-throughput simulations paper GitHub
2021 Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites paper GitHub
2019 Graph similarity drives zeolite diffusionless transformations and intergrowth paper GitHub

datasets

Datasets generated as a result of my work. Persistent data storage links provided.

Year Name Description Paper Link
2021 Atomistic-Adversarial-Attacks DFT and force field calculations for thousands of frames of molecules and zeolites paper DOI
2021 OSDB Binding energy data for over half a million template-zeolite pairs paper DOI