ioChem-Find: GNN

GNN

DFT repository of the FG-dataset and BM-dataset related to the paper "Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks"

CC-BY-4.0

The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-257

This dataset derived results are published in:

Manuscript title: Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks

DOI: 10.1038/s43588-023-00437-y

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Title	Author(s)	Program	Method(s)	Basis Set	Energy
/BM_dataset/polyurethanes/ag mol16	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-494.62122612; eV
/BM_dataset/polyurethanes/ag mol17	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-533.99336182; eV
/BM_dataset/polyurethanes/ag mol18	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-533.91868545; eV
/BM_dataset/polyurethanes/ag mol19	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-573.27168956; eV
/BM_dataset/polyurethanes/ag mol41	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-621.15780623; eV
/BM_dataset/polyurethanes/au mol16	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-720.85766062; eV
/BM_dataset/polyurethanes/au mol17	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-760.07426811; eV
/BM_dataset/polyurethanes/au mol18	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-759.99216945; eV
/BM_dataset/polyurethanes/au mol19	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-799.30033182; eV
/BM_dataset/polyurethanes/au mol41	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-847.37214870; eV
/BM_dataset/polyurethanes/cu mol16	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-633.01992893; eV
/BM_dataset/polyurethanes/cu mol17	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-672.14948856; eV
/BM_dataset/polyurethanes/cu mol18	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-672.10109129; eV
/BM_dataset/polyurethanes/cu mol19	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-711.37304404; eV
/BM_dataset/polyurethanes/cu mol41	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-759.46923360; eV
/BM_dataset/polyurethanes/metal_surfaces au-sur	Morandi, Santiago	vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex	DFT	-	-150.76413218; eV
/BM_dataset/polyurethanes/metal_surfaces cu-sur	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-514.55178334; eV
/BM_dataset/polyurethanes/metal_surfaces ag-sur	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-376.57000684; eV
/BM_dataset/plastics/gas PE	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-206.61948565; eV
/BM_dataset/plastics/gas PPit	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-256.25239953; eV