Dataset
flexible_molecules_JCP2021
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| Name | flexible_molecules_JCP2021 |
|---|---|
| Extended ID | flexible_molecules_JCP2021__Vassilev-Galindo-Fonseca-Poltavsky-Tkatchenko__DS_i23sbm1o45sj_0 |
| Description | Configurations of azobenzene featuring a cis to trans thermal inversion through three channels: inversion, rotation, and rotation assisted by inversion; and configurations of glycine as a simpler comparison molecule. All calculations were performed in FHI-aims software using the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional with the Tkatchenko-Scheffler (TS) method to account for van der Waals (vdW) interactions. The azobenzene sets contain calculations from several different MD simulations, including two long simulations initialized at 300 K; short simulations (300 steps) initialized at 300 K and shorter (.5fs) timestep; four simulations, two starting from each of cis and trans isomer, at 750 K (initialized at 3000 K); and simulations at 50 K (initialized at 300 K). The glycine isomerization set was built using one MD simulation starting from each of two different minima. Initializatin and simulation temperature were 500 K. |
| Authors |
Valentin Vassilev-Galindo Gregory Fonseca Igor Poltavsky Alexandre Tkatchenko |
| DOI |
10.60732/71f8031b
https://commons.datacite.org/doi.org/10.60732/71f8031b https://doi.datacite.org/dois/10.60732%2F71f8031b https://doi.org/10.60732/71f8031b Cite as: Vassilev-Galindo, V., Fonseca, G., Poltavsky, I., and Tkatchenko, A. "flexible molecules JCP2021." ColabFit, 2023. https://doi.org/10.60732/71f8031b. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (48.03%) H (42.21%) N (8.44%) O (1.32%) |
| Number of Configurations | 69,182 |
| Number of Atoms | 1,520,340 |
| Links |
https://doi.org/10.1063/5.0038516 https://doi.org/10.1063/5.0038516 |
| Configuration Sets by Name |
Azobenzene_inversion — Configurations of Azobenzene relaxed through an inversion channel Azobenzene_rotation_and_inversion — Configurations of Azobenzene relaxed through rotation assisted by inversion structure Azobenzene_rotation — Configurations of Azobenzene relaxed through a rotation channel Glycine — Configurations of Glycine starting from Ip and IIIp isomers |
| Configuration Sets by ID |
CS_1m0umw7lyzj9_0 CS_6i8rjccentzb_0 CS_ld46yhezxp41_0 CS_lewt8mgtpf1h_0 |
| Calculated Properties | |
| ColabFit ID | DS_i23sbm1o45sj_0 |
| Files | colabfitspec.json |
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