MLFF ML_EATOM

Question on input files/tags, interpreting output, etc.

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xiliang_lian
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MLFF ML_EATOM

#1 Post by xiliang_lian » Thu Dec 07, 2023 8:30 am

Hello,

The atomic energy from MLFF can be obtained from ML_EATOM. This file is already pretty clear to me except for the energy part.
Atomic positions (Angst) and its energy (eV)
----------------------------------------------------------------------------------------------------
Ba 1.05304931 1.33730391 3.99280335 0.10273872 -5.20275574
As shown above, can you please provide more information on the last two columns? The first three data corresponds to the atomic positions while the fourth and fifth column are not clear to me.

I also have a small suggestion for this feature. It seems this file is written every MD step regardless of the writing frequency we set. I am not sure how practical it is and whether it will make the writing more efficient, but it would be useful to control the writing frequency of this file as for XDATCAR (controlled by the user output frequency).

Thanks a lot in advance for your help.

Best regards,
Xiliang

jonathan_lahnsteiner2
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Re: MLFF ML_EATOM

#2 Post by jonathan_lahnsteiner2 » Thu Dec 07, 2023 9:36 am

Dear xiliang_lian,

The ML_EATOM file contains the atom type in the first column, and then from columns 2 to 4 the positions are written. The 5th column is the kinetic energy and
the 6th column is the potential energy. The units of the energy columns are eV. We will update our documentation on this.

Thank you for your comment about the writing frequency of the ML_EATOM file. We are going to change this in a future release.

All the best Jonathan

xiliang_lian
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Re: MLFF ML_EATOM

#3 Post by xiliang_lian » Thu Dec 07, 2023 9:47 am

Dear Jonathan,

Thank you very much for your information. It is very clear to me and looking forward to the new release.

Best,
Xiliang

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