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Fe/N2 Dataset
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... -
Cu/formate Dataset
The Cu/formate dataset is a collection of molecular dynamics simulations of the dehydrogenation reaction of formate on a copper (Cu) <110> surface. -
Open Catalyst 2020 (OC20) Dataset and Community Challenges
The OC20 dataset is a large dataset of ab initio calculations aimed at estimating adsorption energies on catalytic surfaces. -
OpenCatalyst 2020 (OC-20)
A dataset of catalytic materials for training machine learning models. -
Open Catalyst 2020 (OC20) dataset
The Open Catalyst 2020 (OC20) dataset is a large-scale dataset for simulating catalyst materials.
