NMAE

Nanoporous Materials Adsorption Energy (NMAE) Database

The NMAE Database contains data for:

• 15,535 nanoporous material/sorbate/state point combinations;
• 15,416 internal energies of adsorption;
• 15,509 enthalpies of adsorption;
• 15,397 Gibbs free energies of adsorption;
• and in some cases also data on adsorbate self-diffusivity, guest-host heat capacity thermal conductivity, and electrical conductivity, room temperature magnetic moment, and low-temperature saturation magnetization.

The data is stored in form of JSON files (see JSON schema nmae.json for a description of the JSON entries).

A zip archive with 15,535 JSON files can be download here: nmae_data.zip

[Last updated: 9/30/2019]

The development of the Nanoporous Materials Adsorption Energy Database is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Award DE-FG02-17ER16362: Predictive Hierarchical Modeling of Chemical Separations and Transformations in Functional Nanoporous Materials: Synergy of Electronic Structure Theory, Molecular Simulations, Machine Learning, and Experiment – A Computational Chemical Sciences Center.