GHP-MOFassemble Repository

This dataset is a repository for the paper "GHP-MOFassemble: diffusion modeling, high-throughput screening, and molecular dynamics for the rational discovery of novel metal-organic frameworks for large-scale carbon capture."

This repository contains scientific software and data used in the paper. The datasets generated and/or analyzed during the study can be found in the utils folder,data/hMOF_CO2_info.csv Contains 137,652 hypothetical MOFs (hMOFs)The MOF name, MOFid, MOFkey and isotherm data of the structure are also included. In addition, the paper also uses the open source hMOF dataset and GEOM dataset.

See the list of required python packages for ghp-mof.ipynb .