the unit of Gibbs free enegy is kj/mol or eV about megnet HOT 6 CLOSED

by the way, Do you calculate the qm9 standard Gibbs yourself or get from other place?
thanks

from megnet.

I guess the gibbs energy here is the molecule atomization energy, right?

from megnet.

@liuxiaotong15 qm9_pretrained.ipynb shows the prediction results for a specific molecule compared to the DFT results. Those are not errors for each model. Please read the context of the notebook. The units are eV.

The QM9 data are from literature, please check the paper for its origin.

Yes the gibbs energy is computed by subtracting atomic references.

from megnet.

thank you very much. and my result have a fixed 3-5 ev difference with you, so I guess maybe my atomic references is different with you? I use
'H': -13.90, 'C': -1030.26, 'N': -1485.71, 'O': -2043.02, 'F': -2713.89
what about yours?

from megnet.

We used data processed by "Journal of chemical theory and computation 13.11 (2017): 5255-5264"

The data was shared by the authors at https://drive.google.com/open?id=0Bzn36Iqm8hZscHFJcVh5aC1mZFU

from megnet.

thanks

from megnet.