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1 PublicationData and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory"
Fiedler, L.; Moldabekov, Z.; Shao, X.; Jiang, K.; Dornheim, T.; Pavanello, M.; Cangi, A.
# Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory" This dataset contains data and calculation scripts for the publication "Boosting first-principles molecular dynamics with orbital-free density functional theory". Its goal is to enable interested parties to reproduce the experiments we have carried out. ## Prerequesites The following software versions are needed for the python scripts: - `python`: 3.8.x - `mala`: 1.1.0 (with `dftpy` installed) Further, make sure you have a working `Quantum ESPRESSO` and `VASP` installation and have downloaded additional data such as local pseudopotentials and ML models (for references, see publication). ## Contents - `scripts/`: Example scripts for the three principal python tasks associated with out work: ML inference, trajectory analysis and OF-DFT-MD runs (via DFTPy). The scripts are general blueprints for these experiments and can be adjusted to perform all of the calculations given in the publication. - `data/`: Contains raw calculation data for the three investigated systems (hydrogen, beryllium and aluminium). Since the main goal of this work is to compare OF-DFT-MD initialized and ideal crystal structure initialized trajectories and inferences, each of the three system-folders contains a `MD_ideal_crystal_structure` and `MD_ofdft_init` folder, with ideal crystal structure and OF-DFT-MD initialized data, respectively. Therein, contents may differ; e.g. aluminium contains DFT calculation data, for beryllium data is divided by system size and Nosé mass, while for hydrogen data for different temperatures is given.
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- DOI: 10.1103/PhysRevResearch.4.043033 references this (Id 34767) publication
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Accelerating Equilibration in First-Principles Molecular Dynamics with …
ROBIS: 34778 has used this (Id 34767) publication of HZDR-primary research data
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Reseach data in the HZDR data repository RODARE
Publication date: 2022-05-30 Open access
DOI: 10.14278/rodare.1648
Versions: 10.14278/rodare.1856 | 10.14278/rodare.1649
License: CC-BY-4.0
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Permalink: https://www.hzdr.de/publications/Publ-34767