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
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Number of Configurations
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Naming convention
No response
Configuration sets
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Configuration labels
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Distribution license
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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
Dataset description
[[AI-generated description]]
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