Marco Gibaldi

ARC–MOF: A Diverse Database of Metal-Organic Frameworks with DFT-Derived Partial Atomic Charges and Descriptors for Machine Learning

Jake Burner, Jun Luo, Andrew J. P. White et al. · Chemistry of Materials · 2023 · 113 citations

Materials Science, ∼280,000 Mofs, Engineering +13

MOSAEC-DB: a comprehensive database of experimental metal–organic frameworks with verified chemical accuracy suitable for molecular simulations

Marco Gibaldi, Anna Kapeliukha, Andrew J. P. White et al. · Chemical Science · 2025 · 25 citations · Full text

High Structural Error Rates in “Computation-Ready” MOF Databases Discovered by Checking Metal Oxidation States

Andrew J. P. White, Marco Gibaldi, Jake Burner et al. · Journal of the American Chemical Society · 2025 · 23 citations

The HEALED SBU Library of Chemically Realistic Building Blocks for Construction of Hypothetical Metal–Organic Frameworks

Marco Gibaldi, Ohmin Kwon, Andrew J. P. White et al. · ACS Applied Materials & Interfaces · 2022 · 21 citations

MEPO-ML: a robust graph attention network model for rapid generation of partial atomic charges in metal-organic frameworks

Jun Luo, Omar Ben Said, Peigen Xie et al. · npj Computational Materials · 2024 · 19 citations · Full text