More details are available on our group’s GitHub page.

packages

Software packages developed by the group.

Year	Name	Description	Paper	Link
2024	QUESTS	Quick Uncertainty and Entropy via STructural Similarity	paper
2023	mkite	Distributed computing platform for high-throughput materials simulation	paper

analysis/reproducibility

Repositories containing data/instructions to reproduce the group’s papers.

Year	Article Name	Paper	Extra
2025	Maximizing Efficiency of Dataset Compression for Machine Learning Potentials With Information Theory	preprint
2025	Model-free estimation of completeness, uncertainties, and outliers in atomistic machine learning using information theory	paper
2024	Comprehensive sampling of coverage effects in catalysis by leveraging generalization in neural network models	paper
2023	Inorganic synthesis-structure maps in zeolites with machine learning and crystallographic distances	paper	website
2023	Data Efficiency and Extrapolation Trends in NNIPs	paper

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Software packages previously developed by Daniel.

Year	Name	Description	Paper
2021	OSDB	Web interface to design templates for zeolites	paper
2021	GULPy	Python interface to the General Utility Lattice Program (GULP)	paper
2021	VOID	Library to dock molecules in nanoporous materials	paper
2021	NeuralForceField	Package implementing force fields using NNs	paper

Repositories containing data/instructions to reproduce Daniel’s papers.

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

Datasets for some papers. 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
2021	OSDB	Binding energy data for over half a million template-zeolite pairs	paper

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