Data for: Free-energy perturbation in the exchange-correlation space accelerated by machine learning: Application to silica polymorphs

<p>Data for the Publication <em>Free-energy perturbation in the exchange-correlation space accelerated by machine learning: Application to silica polymorphs</em></p>

<p>This data set contains:</p>
<ul>
<li>Data for/from the direct upsampling for the rung 1–3 functionals:
<ul>
<li>The effective harmonic potentials</li>
<li>The final moment-tensor potentials (for each phase and functional)</li>
<li>The training sets for the moment-tensor potentials (VASP OUTCARs)</li>
<li>Tables of the thermodynamic properties for each phase and functional</li>
</ul>
</li>
<li>Input data for the functional evaluation procedure developed in the associated paper</li>
</ul>