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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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Run DFTB+ and TBMaLT on QM9, and plot the total energy results compared to the QM9 DFT values, after subtracting atomic contributions.

Usage:

sh run_example.sh