OC20

Open Catalyst 2020

Introduced in The Open Catalyst 2020 (OC20) Dataset and Community Challenges2020

About this Dataset

Open Catalyst 2020 is a dataset for catalysis in chemical engineering. Focusing on molecules that are important in renewable energy applications, the OC20 data set comprises over 1.3 million relaxations of molecular adsorptions onto surfaces, the largest data set of electrocatalyst structures to date.

Source: The Open Catalyst 2020 (OC20) Dataset and Community Challenges

Dataset Variants

OC20

Papers1

The Open Catalyst 2020 (OC20) Dataset and Community Challenges

The OC20 dataset is developed, consisting of 1,281,121 Density Functional Theory relaxations across a wide swath of materials, surfaces, and adsorbates, and three state-of-the-art graph neural network models were applied to each of these tasks as baseline demonstrations for the community to build on.

Dataset Loaders

EDIT

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Open-Catalyst-Project/ocp

pytorch

Tasks

EDIT

Initial Structure to Relaxed Energy (IS2RE)Initial Structure to Relaxed Energy (IS2RE), Direct

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