Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
sequence | atomization_energy
float64 | cauchy_stress
sequence | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
sequence | dataset_nperiodic_dimensions
sequence | dataset_publication_year
string | dataset_total_elements_ratios
sequence | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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| null | []
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| 2024-03-27T20:14:35 | 10011631580923975139590795676964520316878843145665847501458220200964860434103699642664910028931093658443479419191920495669328301998734856801689786379392225 | CO_1001163158092397513959079 | AENET_liquid_water_dataset_JCP2021 | [
"Michael S. Chen",
"Tobias Morawietz",
"Thomas E. Markland",
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| 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). | [
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| null | null | null | -30,055.907976 | null | 32.409325 | 107.610345 | {"basis-set": "TZV2P", "input": {"ENCUT": "400 Ry"}, "hash": "570798808053428006931490522981052609490335142698379733391937235068030032066737015145662452616157243122065722022556089907433504906944067482214496784132098", "id": "MD_5707988080534280069314905"} | MD_5707988080534280069314905 | 2024-08-16T14:34:37 | 3863108531109886900442752154084118591804037797670406172560303389839462866297440954909843170837544869836921790011683258885481518121849016307260388971412958 | PO_3863108531109886900442752 | null | null | null | [
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| 2024-03-27T20:14:33 | 10014151374418772854332136005789541524433744742255976252135533523110963675128896655096420947731807776255255194317898579351563755628485843394111623512125262 | CO_1001415137441877285433213 | AENET_liquid_water_dataset_JCP2021 | [
"Michael S. Chen",
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"Thomas E. Markland",
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| 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). | [
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| null | []
| null | null | null | -30,053.761312 | null | 34.399591 | 108.556043 | {"basis-set": "TZV2P", "input": {"ENCUT": "400 Ry"}, "hash": "570798808053428006931490522981052609490335142698379733391937235068030032066737015145662452616157243122065722022556089907433504906944067482214496784132098", "id": "MD_5707988080534280069314905"} | MD_5707988080534280069314905 | 2024-08-16T14:52:28 | 1568351484643127285316107161164991499076399961163816463921899054011291209900803029419755386621468703151372560132826437304426693018782519618510932562176760 | PO_1568351484643127285316107 | null | null | null | [
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| 2024-03-27T20:14:35 | 10031105753796092861986400402093534689198862169752474396509383382655321685638535869644690449503785272516739145885403089639514828271912654818920687983398253 | CO_1003110575379609286198640 | AENET_liquid_water_dataset_JCP2021 | [
"Michael S. Chen",
"Tobias Morawietz",
"Thomas E. Markland",
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| 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). | [
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| null | []
| null | null | null | -30,048.692905 | null | 54.052005 | 195.062821 | {"basis-set": "TZV2P", "input": {"ENCUT": "400 Ry"}, "hash": "570798808053428006931490522981052609490335142698379733391937235068030032066737015145662452616157243122065722022556089907433504906944067482214496784132098", "id": "MD_5707988080534280069314905"} | MD_5707988080534280069314905 | 2024-08-16T14:13:58 | 5392531193705734414694235573969258286303939461711478321287025007610024472009406148325929516373092364019351438033431331702177482321570720229518625634555308 | PO_5392531193705734414694235 | null | null | null | [
"__home__gpwolfe__colabfit__scripts_mat_cloud_vasp__data__aenet-lammps_and_aenet-tinker:_interfaces_for_accurate_and_efficient_molecular_dynamics_simulations_with_machine_learning_potentials__liquid-water-revPBE-D3__iter2_frame001107",
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| 2024-03-27T20:14:33 | 1004851704523126504057321096349084501757807690098882604730339687241876865348600191726360971368163705463752489021885074749413416021411217075299650246592406 | CO_1004851704523126504057321 | AENET_liquid_water_dataset_JCP2021 | [
"Michael S. Chen",
"Tobias Morawietz",
"Thomas E. Markland",
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| 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). | [
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| null | []
| null | null | null | -30,056.9639 | null | 32.301307 | 100.464199 | {"basis-set": "TZV2P", "input": {"ENCUT": "400 Ry"}, "hash": "570798808053428006931490522981052609490335142698379733391937235068030032066737015145662452616157243122065722022556089907433504906944067482214496784132098", "id": "MD_5707988080534280069314905"} | MD_5707988080534280069314905 | 2024-08-16T15:11:57 | 8730842916117215961130883738587264013225885284273504909084143837076218108274589294805975756760289805208032940760326888227535075580754297697230318597108373 | PO_8730842916117215961130883 | null | null | null | [
"__home__gpwolfe__colabfit__scripts_mat_cloud_vasp__data__aenet-lammps_and_aenet-tinker:_interfaces_for_accurate_and_efficient_molecular_dynamics_simulations_with_machine_learning_potentials__liquid-water-revPBE-D3__iter0_frame000066",
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| 2024-03-27T20:14:35 | 10051312904162278073839294105659848246381846431613623784750831971831134651757966497987298959756170593224271971673022785340399897829697970316884798662915632 | CO_1005131290416227807383929 | AENET_liquid_water_dataset_JCP2021 | [
"Michael S. Chen",
"Tobias Morawietz",
"Thomas E. Markland",
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| 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). | [
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| 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). | [
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Dataset
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).
Additional details stored in dataset columns prepended with "dataset_".
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
9189
Number of atoms
1788288
Elements included
O, H
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Chen, M. S., Morawietz, T., Markland, T. E., and Artrith, N. AENET liquid water dataset JCP2021. ColabFit, 2020. https://doi.org/10.60732/6ff013d4
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