The dataset used to train the model in this pdf consists of:
AIMD trajectories: The authors performed ab initio molecular dynamics simulations of 2D PbTe with different strain and temperature conditions using DFT calculations. They extracted the atomic configurations, energies, and forces from the trajectories as the training data.
DFT calculations: The authors also performed DFT calculations to obtain the static properties, energy landscapes, phonon dispersion, and polarization of 2D PbTe. These results were used to validate the accuracy of the model and to investigate the phase transition mechanisms.
Size and diversity: The dataset contains about 40,000 frames of AIMD trajectories with various strain and temperature conditions, covering a wide phase space of 2D PbTe. The dataset is large and diverse enough to train a deep learning model with high accuracy and generalization.
Source: Conversation with Bing, 10/26/2023
File details
No response
Method
DFT
Method (other)
No response
Software
VASP
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
Name
Josh Vita
Email
vita1@llnl.gov
Dataset name
Pb_Te_2023
Authors
Zhanpeng Gong, Jefferson Zhe Liu, Xiangdong Ding, Jun Sun, Junkai Deng
Links
Dataset description
[[AI-generated description]]
The dataset used to train the model in this pdf consists of:
Source: Conversation with Bing, 10/26/2023
File details
No response
Method
DFT
Method (other)
No response
Software
VASP
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