VASP calculations

NIAID Data Ecosystem2026-03-13 收录

第一性原理分子动力学

两相模拟

数据链接：

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

官方服务：

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

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

Effect of Particle Size and Alloying with Gallium and Zinc in Copper Nanoparticles from Ab Initio Molecular Dynamics

材料计算模拟

第一性原理分子动力学

Dataset from our paper "Effect of Particle Size and Alloying with Gallium and Zinc in Copper Nanoparticles from Ab Initio Molecular Dynamics". They correspond to the textual output CP2K files of the t

NIAID Data Ecosystem30

Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study

钙钛矿材料模拟

第一性原理分子动力学

Data of a molecular dynamics simulation of the mixed cation and mixed halide perovskite (FAPbI3)0.875(MAPbBr3)0.125 , as well as the end compounds FAPbI3 and MAPbBr3.

Repositorio de Datos de Investigación de la Universidad de Chile2021-01-01 更新30

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

Ab initio Molecular Dynamics Trajectories for Hydrous Silicate Melts

第一性原理分子动力学

高温熔体物性计算

Ab initio trajectories for the equilibrated MgO-SiO2-H2O melts at T = 1800 K and 3000 K are provided as "XDATCAR" files output directly from VASP for each simulation interval. Corresponding stress ten

DataCite Commons2021-10-26 更新30

VASP calculations

资源简介：

相关数据集