CGM-MLP Family

14 datasets | 19.2K total configurations

Overview

Total Downloads

418

Total Configurations

19.2K

Unique Elements

5

Property Types

3

Methods Used

1

Software Packages

1

Elements Included

5 Elements

C Cr Cu O Ti

Calculated Properties

3 Property Types

Energy (14 datasets) Atomic Forces (14 datasets) Cauchy Stress (14 datasets)

Methods

1 Methods

DFT-PBE+D3

Software

1 Software

CP2K

Member Datasets

14 Datasets

Format:

	Dataset Name	Downloads	Configurations	Elements	Properties	Links
	CGM-MLP_natcomm2023_Cr-C_deposition Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Cr surface. This dataset was one of the datasets...	27	1,192	2	3	View DOI
	CGM-MLP_natcomm2023_Cu-C-O Training simulations from CGM-MLP_natcomm2023 of carbon on an oxygen-contaminated Cu surface. This dataset was one of th...	27	1,717	3	3	View DOI
	CGM-MLP_natcomm2023_Cu-C-O_deposition Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Cu surface. This appears similar to CGM-MLP_natc...	27	1,693	2	3	View DOI
	CGM-MLP_natcomm2023_Cu-C_deposition Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Cu surface. This dataset was one of the datasets...	26	1,177	2	3	View DOI
	CGM-MLP_natcomm2023_Cu-C_metal_surface Training simulations from CGM-MLP_natcomm2023 of carbon on a Cu metal surface. This dataset was one of the datasets used...	39	520	2	3	View DOI
	CGM-MLP_natcomm2023_GAP_20 Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process...	32	6,178	2	3	View DOI
	CGM-MLP_natcomm2023_screening_amorphous_carbon_test 493 structures available from the GAP-20 database, excluding any structures present in the training set. This dataset wa...	28	494	1	3	View DOI
	CGM-MLP_natcomm2023_screening_amorphous_carbon_train 2558 structures selected from the GAP-20 database. This dataset was one of the datasets used in testing screening parame...	26	2,558	1	3	View DOI
	CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_test 192 structures were uniformly selected from the AIMD simulation, excluding any structures that are part of the training ...	26	193	2	3	View DOI
	CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train 588 structures selected from the AIMD simulation of the Cu(111) slab, including both the C1-C18 clusters on the Cu(111) ...	47	588	2	3	View DOI
	CGM-MLP_natcomm2023_screening_deposited-carbon@Cu_test 468 structures uniformly selected from the MD/tfMC simulation, excluding any structures that are part of the training se...	24	469	2	3	View DOI
	CGM-MLP_natcomm2023_screening_deposited-carbon@Cu_train 1090 structures uniformly selected from the MD/tfMC simulation during the training process of CGM-MLPs. This dataset was...	23	1,091	2	3	View DOI
	CGM-MLP_natcomm2023_screening_graphite_train 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset...	36	41	1	3	View DOI
	CGM-MLP_natcomm2023_Ti-C_deposition Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Ti surface. This dataset was one of the datasets...	30	1,309	2	3	View DOI