5 datasets found

The Fe/N2 dataset consists of molecular dynamics simulations of a nitrogen molecule adsorbing on an iron (Fe) <111> surface at high temperature (T = 700 K) and breaking in...

The Cu/formate dataset is a collection of molecular dynamics simulations of the dehydrogenation reaction of formate on a copper (Cu) <110> surface.

The OC20 dataset is a large dataset of ab initio calculations aimed at estimating adsorption energies on catalytic surfaces.

A dataset of catalytic materials for training machine learning models.

The Open Catalyst 2020 (OC20) dataset is a large-scale dataset for simulating catalyst materials.