首页/数据集/Neural network potential for H/Ru(0001).

Neural network potential for H/Ru(0001).

NIAID Data Ecosystem2026-05-01 收录

表面催化

神经网络势能

数据链接：

https://zenodo.org/record/7896156 数据链接链接失效反馈

官方服务：

资源简介：

Neural network potential for H atoms on static Ru(0001) surface in PROPhet (https://github.com/biklooost/PROPhet) LAMMPS format.

应用场景：

创建时间：

2023-05-05

相关数据集

CA-9_RR_training

碳配置

神经网络势能

Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing d

DataCite Commons2024-03-28 更新120

CA-9_BR_validation

碳材料

神经网络势能

Binning-random configurations from CA-9 dataset used during validation step for NNP_BR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intention

DataCite Commons2024-03-28 更新70

LAMMPS-DeePMD

分子动力学

神经网络势能

This dataset includes: 01_VASP: Input files for density functional theory molecular dynamics simulations using VASP 02_DP-GEN: Input files for generating training datasets using DP-GEN 03_DeePMD: Inpu

DataCite Commons2025-05-01 更新60

High-temperature multi-element 2021 (HME21) dataset

材料科学

神经网络势能

HME21 is the atomic structure dataset aimed for the neural network potential development. It was created in the development of PFP, a universal neural network potential for material discovery [1]. It

DataCite Commons2025-06-01 更新100

HDNNP_H2O

神经网络势能

分子动力学

Approximately 28,000 configurations split into 4 datasets, each using a different functional, used in the training of a high-dimensional neural network potential (HDNNP).

DataCite Commons2024-03-28 更新70