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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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    <subfield code="a">&lt;pre&gt;&lt;em&gt;# &lt;/em&gt;Data and Scripts for &amp;quot;Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory&amp;quot;

This dataset contains data and calculation scripts for the publication &amp;quot;Boosting first-principles molecular dynamics with orbital-free density functional theory&amp;quot;.
Its goal is to enable interested parties to reproduce the experiments we have carried out. 

&lt;em&gt;## &lt;/em&gt;Prerequesites

The following software versions are needed for the python scripts:

&lt;em&gt;- &lt;/em&gt;`python`: 3.8.x
&lt;em&gt;- &lt;/em&gt;`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).

&lt;em&gt;## &lt;/em&gt;Contents

&lt;em&gt;- &lt;/em&gt;`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.
&lt;em&gt;- &lt;/em&gt;`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 Nos&amp;eacute; mass,
while for hydrogen data for different temperatures is given. 
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