官方服务：
资源简介：
JARVIS-DFT
应用场景：
创建时间：
2020-08-16
相关数据集
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Training dataset from xxMD-DFT. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajectories encompassing several photo-sensitive molecules.
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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For
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# Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory" This dataset contains data and calculation scripts
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Molecular Dynamics
Example input and output files: Density functional theory-based molecular dynamics simulations using VASP (located in the directory labeled "1_Two_phase_simulations"); Gibbs energy calculations
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