  Grand Canonical Monte Carlo is an important method for performing
molecular-level simulations and assisting the study and development of
nanoporous materials for gas capture application. These simulations are based
on the use of force fields and partial charges to model the interaction between
the adsorbent molecules and the solid framework. The choice of the force field
parameters and partial charges can significantly impact the results obtained,
however, there are very few databases available to support a comprehensive
impact evaluation. Here, we present a database of simulations of CO2 and N2
adsorption isotherms on 726 metal-organic frameworks taken from the CoRE MOF
2014 database. We performed simulations with two force fields (UFF and
DREIDING), four partial charge schemes (no charge, Qeq, EQeq, and DDEC), and
three temperatures (273, 298, 323 K). The resulting isotherms compose the
Charge-dependent, Reproducible, Accessible, Forcefield-dependent, and
Temperature-dependent Exploratory Database (CRAFTED) of adsorption isotherms.
