Data

DFT data and NequIP fit potential energy surface for H interacting with CO ice surface, nominally H + CO -> HCO

University of New South Wales
Frankcombe, Terry
Viewed: [[ro.stat.viewed]] Cited: [[ro.stat.cited]] Accessed: [[ro.stat.accessed]]
ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.26190/unsworks/30775&rft.title=DFT data and NequIP fit potential energy surface for H interacting with CO ice surface, nominally H + CO -> HCO&rft.identifier=https://doi.org/10.26190/unsworks/30775&rft.publisher=UNSW, Sydney&rft.description=DFT.xyz.3407: extended xyz file containing ωB97MV DFT data calculated wirh FHI-aims for the CO(s)+H system nequip3407-r7-lmax2-3lay-32.2.32-MAE-2.pth: the ASE- and LAMMPS-compatible TorchScript of the fitted potential energy surface for the resulting H-C-O system fit with the NequIP library config.yaml: NequIP dump of the fitting parameters&rft.creator=Frankcombe, Terry &rft.date=2025&rft_rights= https://creativecommons.org/licenses/by/4.0/&rft_subject=DFT&rft_subject=gas-surface&rft_subject=HCO&rft_subject=CO+H&rft_subject=astrochemistry&rft_subject=formyl&rft_subject=formaldehyde&rft_subject=PES&rft_subject=neural network&rft_subject=E(3)&rft_subject=FHI-aims&rft_subject=NequIP&rft_subject=Reaction kinetics and dynamics&rft_subject=Physical chemistry&rft_subject=CHEMICAL SCIENCES&rft_subject=Expanding knowledge in the physical sciences&rft_subject=Expanding knowledge&rft_subject=EXPANDING KNOWLEDGE&rft.type=dataset&rft.language=English Access the data
Cite Saved to MyRDA Save to MyRDA

Licence & Rights:

Open Licence view details

Access:

Open view details

Full description

DFT.xyz.3407: extended xyz file containing ωB97MV DFT data calculated wirh FHI-aims for the CO(s)+H system nequip3407-r7-lmax2-3lay-32.2.32-MAE-2.pth: the ASE- and LAMMPS-compatible TorchScript of the fitted potential energy surface for the resulting H-C-O system fit with the NequIP library config.yaml: NequIP dump of the fitting parameters

Issued: 2025

This dataset is part of a larger collection

Click to explore relationships graph
Help

Related Organisations

Related People

Subjects
Chemical Sciences | CO+H | DFT | E(3) | Expanding Knowledge | Expanding Knowledge | Expanding Knowledge in the Physical Sciences | FHI-aims | HCO | NequIP | PES | Physical Chemistry | Reaction Kinetics and Dynamics | astrochemistry | formaldehyde | formyl | gas-surface | neural network |

User Contributed Tags    

Login to tag this record with meaningful keywords to make it easier to discover

Identifiers
ACN 633 798 857