Data for: Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom
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下载链接：
https://darus.uni-stuttgart.de/citation?persistentId=doi:10.18419/DARUS-3891
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资源简介：
<p>Data for "Srinivasan, P., Demuriya, D., Grabowski, B. et al. Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom. npj Comput Mater 10, 41 (2024). <a href="https://doi.org/10.1038/s41524-024-01222-9">doi:10.1038/s41524-024-01222-9</a></p>
<p>The dataset contains three folders:
<ol>
<li>Data for the four figures in the manuscript. This also includes the thermodynamic properties with different contributions.</li>
<li>Nb and 3. TaVCrW: Both these contain the respective MTPs that make up the eMTP, along with the training set for each of the MTPs, the INCAR and KPOINTS used for generating the training data; the Hesse matrices used as reference in the thermodynamic integration; and the free energy contributions in parametrised form.</li>
</ol>
<p>further details about the dataset can be found in the Methods section of the manuscript.</p>
提供机构：
DaRUS
创建时间：
2024-01-26
