23-Single-Element-DNPs RSCDD 2023-Ni

Configurations of Ni from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.

尼元素配置，由Andolina与Saidi于2023年整理。本数据集为23个简约精选集之一，包含基于DFT计算的单一元素性质，旨在为深度神经网络势场（DNPs）的机器学习提供输入。每个元素集平均包含约4000个结构，每个结构由27个原子组成。配置元数据包括可用的材料项目ID，以及计算MD轨迹的温度。这些温度对应于熔点（MT）和0.25倍熔点对于熔点低于2000K的元素，以及熔点、0.6倍熔点和0.25倍熔点对于熔点高于2000K的元素。