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MTP as a promising tool to study diffusion - raw data

NIAID Data Ecosystem2026-03-10 收录

机器学习势能参数化

材料扩散模拟

数据链接：

https://data.mendeley.com/datasets/4wfyg22srj 数据链接链接失效反馈

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资源简介：

This is an example of the input files required to perform a typical MTP parametrization for Molybdenum.

应用场景：

创建时间：

2018-12-06

材料扩散模拟

原子尺度计算

Structures from discrepencies_and_error_metrics_NPJ_2023 test set; these include an interstitial. The full discrepencies_and_error_metrics_NPJ_2023 dataset includes the original mlearn_Si_train datase

DataCite Commons2024-03-28 更新50

Data for "Compositional Trends in Surface Enhanced Diffusion in Lead Silicate Glasses"

铅硅酸盐玻璃性能

材料扩散模拟

Supporting information for the paper:Compositional Trends in Surface Enhanced Diffusion in Lead Silicate Glasses, by A. Annamareddy, M. Molina-Ruiz, D. Horton-Bailey, F. Hellman, Y. Li, L. Yu, and D.

Figshare2022-02-21 更新20

Accurate Simulation of Copper Diffusion in Silicon via Deep Potential Molecular Dynamics

材料扩散模拟

深度势能分子动力学

Datasets for paper 《 Accurate Simulation of Copper Diffusion in Silicon via Deep Potential Molecular Dynamics 》

Figshare2024-11-12 更新20

MTP as a promising tool to study diffusion - processed data

材料扩散模拟

机器学习势函数

This is an example of the output files of a typical MTP active learning on-the-fly calculation (see the raw data for details).

NIAID Data Ecosystem20

DFT dilute solute diffusion in Al, Cu, Ni, Pd, Pt, Mg, Fe, W, Mo, Au, Ca, Ir, Pb, Ag, Zr

材料扩散模拟

溶质动力学

A total of more than 400 dilute solute diffusion systems in FCC, BCC, and HCP host lattices (Al, Cu, Ni, Pd, Pt, Mg, Fe, W, Mo, Au, Ca, Ir, Pb, Ag and Zr) have been determined using density functional

Figshare2018-12-05 更新20

MTP as a promising tool to study diffusion - raw data

资源简介：

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