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Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory"

Fiedler, Lenz; Moldabekov, Zhandos; Shao, Xuecheng; Jiang, Kaili; Dornheim, Tobias; Pavanello, Michele; Cangi, Attila


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  <dc:creator>Fiedler, Lenz</dc:creator>
  <dc:creator>Moldabekov, Zhandos</dc:creator>
  <dc:creator>Shao, Xuecheng</dc:creator>
  <dc:creator>Jiang, Kaili</dc:creator>
  <dc:creator>Dornheim, Tobias</dc:creator>
  <dc:creator>Pavanello, Michele</dc:creator>
  <dc:creator>Cangi, Attila</dc:creator>
  <dc:date>2022-05-30</dc:date>
  <dc:description># 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. 
</dc:description>
  <dc:identifier>https://rodare.hzdr.de/record/1856</dc:identifier>
  <dc:identifier>10.14278/rodare.1856</dc:identifier>
  <dc:identifier>oai:rodare.hzdr.de:1856</dc:identifier>
  <dc:relation>doi:10.1103/PhysRevResearch.4.043033</dc:relation>
  <dc:relation>url:https://www.hzdr.de/publications/Publ-34767</dc:relation>
  <dc:relation>url:https://www.hzdr.de/publications/Publ-34778</dc:relation>
  <dc:relation>doi:10.14278/rodare.1648</dc:relation>
  <dc:relation>url:https://rodare.hzdr.de/communities/hzdr</dc:relation>
  <dc:relation>url:https://rodare.hzdr.de/communities/matter</dc:relation>
  <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:title>Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory"</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>dataset</dc:type>
</oai_dc:dc>
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