My_BigDFT
Contents:
Code Documentation
Input and Output files
DFT Classes
Machine Learning Classes
Jobschnet
Workflows Using Machine Learned Models
DFT Tutorials
My_BigDFT
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Code Documentation
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Machine Learning Classes
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Machine Learning Classes
ΒΆ
The classes used to make predictions using a SchnetPack-based neural network.
Jobschnet
Workflows Using Machine Learned Models
Geoptschnet
Phononschnet