CA-9 Family

9 datasets | 122K total configurations

Dataset splits used to train a neural network interatomic potential with a focus on carbon.

Overview

Datasets

Total Downloads

287

Total Configurations

122K

Unique Elements

Property Types

Methods Used

Elements Included

1 Elements

Calculated Properties

3 Property Types

Energy (9 datasets) Atomic Forces (9 datasets) Cauchy Stress (9 datasets)

Methods

1 Methods

DFT-PBE

Software

1 Software

VASP

Member Datasets

9 Datasets

Format:

Dataset Name	Downloads	Configurations	Elements	Properties	Links
CA-9_BB_training Binning-binning configurations from CA-9 dataset used for training NNP_BB potential. CA-9 consists of configurations of ...	31	20,006	1	3	View DOI
CA-9_BB_validation Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of conf...	44	4,003	1	3	View DOI
CA-9_BR_training Binning-random configurations from CA-9 dataset used for training NNP_BR potential. CA-9 consists of configurations of c...	30	20,013	1	3	View DOI
CA-9_BR_validation Binning-random configurations from CA-9 dataset used during validation step for NNP_BR potential. CA-9 consists of confi...	29	4,002	1	3	View DOI
CA-9_RR_training Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of ca...	31	20,012	1	3	View DOI
CA-9_RR_validation Random-random configurations from CA-9 dataset used during validation step for NNP_RR potential. CA-9 consists of config...	36	4,001	1	3	View DOI
CA-9_test Test configurations from CA-9 dataset used to evaluate trained NNPs.CA-9 consists of configurations of carbon with curat...	33	2,726	1	3	View DOI
CA-9_training Configurations from CA-9 dataset used for training NNP_CA-9 potential. CA-9 consists of configurations of carbon with cu...	24	39,993	1	3	View DOI
CA-9_validation Configurations from CA-9 dataset used during validation step for NNP_CA-9 potential. CA-9 consists of configurations of ...	29	8,000	1	3	View DOI