VASP calculations

Figshare2021-12-03 更新2026-04-28 收录

第一性原理分子动力学

材料相变模拟

数据链接：

https://figshare.com/articles/dataset/VASP_calculations/17086412 数据链接链接失效反馈

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资源简介：

All input files (INCAR, POSCAR, KPOINTS) needed to reproduce the MD results, trajectories (XDATCAR), and Movie from two-phase simulations are deposited here.

创建时间：

2021-12-03

Efficient Training of Machine Learning Potentials by a Randomized Atomic-System Generator

材料相变模拟

机器学习势能模型

Machine learning potentials provide an efficient and comprehensive tool to simulate large-scale systems inaccessible by conventional first-principles methods still in a similar level of accuracy. One

NIAID Data Ecosystem90

Ab initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries

电解质（电池）

第一性原理分子动力学

A trajectory file containing one of the ab initio molecular dynamics simulations that underlies the publication "Ab initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eu

DataCite Commons2023-07-11 更新40

Partial core vaporization during Giant Impacts inferred from the entropy and the critical point of iron

行星核心形成模拟

第一性原理分子动力学

This dataset includes data tables for the calculated isotherms in Figure 1 and diffusion coefficients in Figure 5. In the EOS sheet, we provide pressure-density-temperature data from first-principles

Interdisciplinary Earth Data Alliance (IEDA)2020-05-22 更新20

Data and Scripts for "Accelerating Equilibration in First-Principles Molecula...

第一性原理分子动力学

密度泛函理论

# Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory" This dataset contains data and...

B2FIND50

Numerical insights on the volume phase transition of thermoresponsive hollow microgels

响应性微凝胶

材料相变模拟

Here, we publish all the data from our publication titled Numerical insights on the volume phase transition ofthermoresponsive hollow microgels. The paper is accepted by the Journal Soft Matter, and w

Zenodo2025-04-02 更新40

VASP calculations

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