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Cite this dataset
Chen, M. S., Morawietz, T., Markland, T. E., and Artrith, N. AENET liquid water dataset JCP2021. ColabFit, 2024. https://doi.org/10.60732/6ff013d4
Cite this dataset
Chen, M. S., Morawietz, T., Markland, T. E., and Artrith, N. AENET liquid water dataset JCP2021. ColabFit, 2024. https://doi.org/10.60732/6ff013d4This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
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Dataset Name
AENET liquid water dataset JCP2021
Description
The water data set comprises energies and forces of 9,189 condensed-phase structures. The data was obtained in an iterative procedure described in detail in Ref. [4]. The final ANN potential was employed in Refs. [4,5] to analyze temperature-dependent Raman spectra of liquid water. The data set contains structures from four iterations: Initial structures (iteration 0) were obtained from classical and path integral AIMD simulations of bulk liquid water in a cubic box containing 64 water molecules at 300 K as reported in Ref. [6]. Distorted configurations with higher forces were added by randomly displacing the Cartesian coordinates of these configurations. Iteration 1 contains a set of 500 configurations from MD simulations with the fully flexible SPC/E flex water model [7] employing a 25 % increased water density (simulation box with 80 water molecules) and elevated temperatures (T = 500 K) in order to sample highly repulsive configurations. Structures in iteration 2 were obtained by classical MD simulations with preliminary ANN potentials at T = 300 K, 325 K, 350 K, and 370 K employing cubic boxes with 64 molecules and the corresponding experimental densities. The final iteration 3 data contains structures from preliminary ANN simulations with classical and quantum nuclei, respectively, at a wide range of temperatures (T = 258 K, 268 K, 280 K, 290 K, 300 K, 310 K, 320 K, 330 K, 340 K, 350 K, 360 K, and 370 K) using cubic boxes with 64 molecules and the corresponding experimental densities. Energies and atomic forces were calculated with the CP2K program [8,9] using the revPBE exchange-correlation functional [10,11] with D3 dispersion correction [12] following the setup reported in Ref. [4]. Atomic cores were represented using the dual-space Goedecker-Teter-Hutter pseudopotentials [13], Kohn-Sham orbitals were expanded in the TZV2P basis set within the GPW method [14], and the density was represented by an auxiliary plane-wave basis with a cutoff of 400 Ry. [1] A. Kokalj, J. Mol. Graphics Modell. 17, 176–179 (1999). [2] N. Artrith, A. Urban, Comput. Mater. Sci. 114, 135–150 (2016). [3] N. Artrith, A. Urban, G. Ceder, Phys. Rev. B 96, 014112 (2017). [4] T. Morawietz, O. Marsalek, S. R. Pattenaude, L. M. Streacker, D. Ben-Amotz, and T. E. Markland, J. Phys. Chem. Lett. 9, 851 (2018). [5] T. Morawietz, A. S. Urbina, P. K. Wise, X. Wu, W. Lu, D. Ben-Amotz, and T. E. Markland, J. Phys. Chem. Lett. 10, 6067 (2019). [6] Marsalek and T. E. Markland, J. Phys. Chem. Lett. 8, 1545 (2017). [7] X. B. Zhang, Q. L. Liu, and A. M. Zhu, Fluid Ph. Equilibria 262, 210(2007). [8] J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, and J. Hutter, Comput. Phys. Commun. 167, 103 (2005). [9] J. Hutter, M. Iannuzzi, F. Schiffmann, and J. VandeVondele, WIRES Comput. Mol. Sci. 4, 15 (2014). [10] J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). [11] Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998). [12] S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010). [13] S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 54, 1703 (1996). [14] B. G. Lippert, J. Hutter, and M. Parrinello, Mol. Phys. 92, 477 (1997).
Dataset authors
Michael S. Chen, Tobias Morawietz, Thomas E. Markland, Nongnuch Artrith
Publication
http://doi.org/10.1063/5.0063880
Original data link
https://doi.org/10.24435/materialscloud:dx-ct
License
CC-BY-4.0
Number of unique molecular configurations
9188
Number of atoms
1788096
Elements included
H, O
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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