LAMMPS interface for CHGNet

[advancesoftcorp]

Dear developers of CHGNet,

We have developed the interface of LAMMPS for CHGNet: https://github.com/advancesoftcorp/lammps/tree/based-on-lammps_2Jun2022/src/ML-CHGNET
It would be great that it will interest you.

Best Regards,
Satomichi Nishihara
AdvanceSoft Corp.

[bowen-bd]

Thanks a lot!
We appreciate your efforts.
This will be very valuable to users familiar with lammps.

[janosh]

@advancesoftcorp Thank you very much! I assume you've tested the CHGNet interface on an example system? Are you able the share the code for that? We'd be happy to add that to our example notebooks as a starting guide for LAMMPS users.

[advancesoftcorp]

We have tested the CHGNet interface for ZrO2, which input file is here: https://github.com/advancesoftcorp/lammps/tree/based-on-lammps_2Jun2022/examples/CHGNET

[bowen-bd]

@advancesoftcorp
Thanks again!
I see the CHGNet driver file has a input argument for loading different CHGNet weights.
def chgnet_initialize(model_name = None, dftd3 = False, gpu = True):

Say, now we have another CHGNet that can be loaded like myCHGNet = CHGNet.load('new_model')
Could you please share how is it possible to use this model_name key to load different CHGNet in the inp.lammps input file?

[advancesoftcorp]

You can set the model_name at the line of pair_coeff as https://github.com/advancesoftcorp/lammps/blob/22fc3bec34a10c095222b281714af27bedd1677d/examples/CHGNET/inp.lammps#L24C1-L24C36

[advancesoftcorp]

Now, we have already developed the GUI of LAMMPS/CHGNet as the following figure.
Please let us know the name of "new_model", if you have already defined it.
The GUI is our product of Advance/NanoLabo: https://www.nanolabo.advancesoft.jp/en/

[bowen-bd]

@advancesoftcorp
Currently CHGNet.load() method only supports loading the MPtrj pretrained CHGNet.
When users load their own fine-tuned model, it's loaded through CHGNet.from_file('weight_path')
If there can be an interface to load CHGNet from a local path with CHGNet.from_file in the inp.lammps that will be helpful.

[advancesoftcorp]

@BowenD-UCB
I did it.

chgnet_driver.py -> https://github.com/advancesoftcorp/lammps/blob/1ab512916a99e38b46d1d8a6660b0212da95592f/src/ML-CHGNET/chgnet_driver.py#L41C6-L41C6

inp.lammps -> https://github.com/advancesoftcorp/lammps/blob/1ab512916a99e38b46d1d8a6660b0212da95592f/examples/CHGNET/inp.lammps#L25

[bowen-bd]

This looks great, thanks!

[FuXiao-153]

@advancesoftcorp Thank you very much for developing this interface! When I installed the 2JUN2022 version of LAMMPS, some problems occurred. I can run the program using other pair style, but CHGNet fails. I was wondering if the installation of this version is different from the installation of other versions of LAMMPS?

[advancesoftcorp]

Did you make yes-ML-CHGNET, before compile LAMMPS ?

[FuXiao-153]

@advancesoftcorp
yes，before compiling LAMMPS，we completed making yes-[KSPACE/ MANYBODY/ ML-CHGNET/ MOLECULE/ PYTHON/ RIGID].

[advancesoftcorp]

It seems you did not set LD_LIBRARY_PATH for python or compilation was not correct.