water_ice Family

3 datasets | 11.4K total configurations

Overview

Total Downloads

93

Total Configurations

11.4K

Unique Elements

9

Property Types

2

Methods Used

4

Software Packages

1

Elements Included

9 Elements
B C F H Mo N O S Ti

Calculated Properties

2 Property Types
Energy (3 datasets) Atomic Forces (3 datasets)

Methods

4 Methods
DFT-BLYP+D3 DFT-PBE+D3 DFT-optB88-vdW DFT-revPBE0+D3

Software

1 Software
CP2K

Member Datasets

3 Datasets
Dataset Name Downloads Configurations Elements Properties Links
water_ice_JCP_2020
Starting from a single reference ab initio simulation, we use active learning to expand into new state points and to des...
 32 8,814 2 2 View DOI
water_ice_NEP_2023
The main part of the dataset consists of structures of liquid water at 300 K from first-principles molecular dynamics (F...
 27 814 2 2 View DOI
water_ice_PNAS_2021
Dataset generated using a committee-based active learning strategy to build a training dataset for modeling complex aque...
 34 1,786 9 2 View DOI