[Dataset request]: Amorphous_Zeolitic_Imidazolate_Frameworks_2023

[jvita]

Name

Josh Vita

Email

vita1@llnl.gov

Dataset name

Amorphous_Zeolitic_Imidazolate_Frameworks_2023

Authors

Nicolas Castel, Dune Andre, Connor Edwards, Jack D. Evans, Francois-Xavier Coudert

Links

• Data: https://zenodo.org/records/10015594
• Paper: https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6530d42f2431cc1dace05259/original/machine-learnt-interatomic-potentials-for-amorphous-zeolitic-imidazolate-frameworks.pdf

Dataset description

[[AI-generated description]]

• Ab initio molecular dynamics (AIMD) trajectories: Four trajectories of ZIF-4 liquids at different volumes and temperatures, and one trajectory of the ZIF-4 crystal at 300 K, generated by density functional theory (DFT) calculations. The total number of frames is 1 189 836.
• Flat histogram sampling: A method to select a subset of frames from the AIMD trajectories that covers the whole energy spectrum. The final dataset contains 2 357 frames for training and 190 frames for testing.

Source: Conversation with Bing, 10/26/2023

File details

No response

Method

DFT

Method (other)

PBE-D3

Software

CP2K

Software (other)

No response

Software version(s)

No response

Additional details

No response

Property types

Atomic forces, Potential energy

Other/additional property

No response

Property details

No response

Elements

No response

Number of Configurations

No response

Naming convention

No response

Configuration sets

No response

Configuration labels

No response

Distribution license

No response

Permissions

• [ ] I confirm that I have the necessary permissions to submit this dataset

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