Debye Temperature ML

Author: Adam D. Smith

Institution: Department of Physics, University of Alabama at Birmingham

Paper now available as a preprint: https://arxiv.org/pdf/2305.12977.pdf

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Dependencies: Python>=3.7, Python packages: Matminer, Pandas, XGboost

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Predict the Debye Temperature of many compounds in 2 easy steps:

1. Edit the Test.csv file with Excel or similar spreadsheet software with the compounds you want to predict and their lattice type.

2. Run the Debye_ML.py script with:

python3 Debye_ML.py

This will return a Test_out.csv file with machine learned predictions for the Debye temperature of the compounds specified in the Test.csv file.