This dataset contains potential energies, forces, and virial stress for a large set of reference configurations for UiO-66(Zr) and MIL-53(Al), computed at the PBE-D3 level using CP2K 7.1. The basis se

NIAID Data Ecosystem90

Active Machine Learning Model for the Dynamic Simulation and Growth Mechanisms of Carbon on Metal Surface

材料生长模拟

机器学习分子动力学

Data and trajectory files of the paper "Active Machine Learning Model for the Dynamic Simulation and Growth Mechanisms of Carbon on Metal Surface".

NIAID Data Ecosystem50

Dataset of Carbon Nanostructures for " Prediction of Carbon Nanostructure Mechanical Properties and the Role of Defects Using Machine Learning "

纳米结构力学性能预测

材料机器学习

This repository contains the full 3D structure database associated with the publication " Prediction of Carbon Nanostructure Mechanical Properties and the Role of Defects Using Machine Learning "

DataCite Commons2024-11-08 更新110

Network Growth and Structural Characteristics of Globular Protein Hydrogels - Data and Analysis

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材料生长模拟

Folded protein-based hydrogels are a novel class of biomaterials which combine the useful viscoelastic properties of individual proteins together with the prospect of rational design principles. This

DataCite Commons2024-10-31 更新70

Source Data and Dynamic Trajectory Files

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