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alex-l-m / tbmalt-qm9

Test TBMaLT by running it on QM9, and compare to DFTB+ results
GNU General Public License v3.0
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The way to get total energy #1

Closed WbSun723 closed 1 month ago

WbSun723 commented 1 month ago

https://github.com/alex-l-m/tbmalt-qm9/blob/db9e36ae008cc927fd4a4b3dc169b0c66fe3be6d/tbmalt_run_individual.py#L120

Hi Alex, thank you very much for your repository.

I had a look of your example and I think you should use a different way to get total energy. Like this: results = getattr(dftb_calculator, 'total_energy')

What you get now from your way is actually mermin_energy. We will revise the code to avoid this issue.

alex-l-m commented 1 month ago

Fixed in 5f6714f6ace8451733ac6033cde1d87cc9f06151