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
ColabFit ID :
DS_i23sbm1o45sj_0
Files :
colabfitspec.json
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.
Num. Configurations :
69,174
Num. Atoms :
1,520,162
Downloads :
30
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (48.03%) H (42.21%) N (8.44%) O (1.32%)
Methods :
DFT-PBE
Software :
FHI-aims
Publication Link :
https://doi.org/10.1063/5.0038516
Data Source Link :
https://doi.org/10.1063/5.0038516
Configuration Sets by Name :
Configuration Sets by ID :
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