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Software & data.

We develop open materials databases, machine-learning models, and computational workflows that transform quantum and atomistic information into reproducible material, process, and system-level predictions.

github.com/Chung-Research-Group

Databases

CoRE MOF Database

Database

A curated experimental MOF database with CR/NCR classifications and predicted properties. Use release-specific recommended subsets for screening.

CoRE MOF 2014 · Chung, Y.G. et al., Chemistry of Materials, 26, 21, 6185–6192 (2014)

CoRE MOF 2019 · Chung, Y.G. et al., Journal of Chemical & Engineering Data, 64, 12, 5985–5998 (2019)

CoRE MOF 2025 · Zhao, G. et al., Matter, 8, 102140 (2025)

Details, downloads & citations ↗

Machine learning

PACMAN

Machine learning

A fast machine learning model that predicts DFT-quality partial atomic charges (DDEC06, CM5, Bader, and REPEAT) for MOFs and COFs in seconds per structure (vs. hours to days for DFT), with mean absolute errors of ~0.01 e against DFT-derived charges.

PACMAN: A robust partial atomic charge predicter for nanoporous materials based on crystal graph convolution networks · Zhao, G. & Chung, Y.G., Journal of Chemical Theory and Computation, 20, 12, 5352–5367 (2024)

Details, app & citation ↗

MOFClassifier

Machine learning

A machine learning approach for validating computation-ready metal–organic frameworks.

MOFClassifier · Zhao, G. et al., Journal of the American Chemical Society, 147, 37, 33343–33349 (2025)

Details & citation ↗

Global Warming Potential (GWP) Estimator for Small Molecules

Machine learning

A machine learning model to predict the atmospheric lifetime and the global warming potential (GWP) of molecules. The models were used to screen more than 7,000 molecules in the PubChem and bigQM7 data sets in a search for SF₆ replacement gases.

GWP-estimator · Zhao, G. et al., Journal of Physical Chemistry A, 128, 12, 2399–2408 (2024)

Details & citation ↗

Workflow & apps

Adsorption Integrated Modules (AIM)

Workflow / GUI

A user-friendly GUI workflow program for isotherm fitting, mixture prediction, isosteric heat of adsorption estimation, and breakthrough simulation.

AIM · Hassan, M. et al., Computer Physics Communications, 319, 109944 (2026)

Details, tutorial & citation ↗

SESAMI-APP

Web app

An accessible interface for surface area calculation of materials from adsorption isotherms, going beyond standard BET analysis.

SESAMI 1.0 · Sinha, P. et al., Journal of Physical Chemistry C, 123, 33, 20195–20209 (2019)

SESAMI 2.0 · Datar, A. et al., Journal of Physical Chemistry Letters, 11, 14, 5412–5417 (2020)

SESAMI APP · Terrones, G.G. et al., Journal of Open Source Software, 8, 86, 5429 (2023)

Details, app & citations ↗

Software & data.

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