Comments (3)
Hello! Recently, I encountered a problem of some NAN values in the first column of the weights.XXX.data file when NNP training.
The following is my NNP training paramaters,
"nnp.train(train_structures=train_structures, train_energies=train_energies, train_forces=train_forces, cutoff_type=1, r_etas=[0.5,2.0], a_etas=[0.5,2.0], r_shift=[0.0], zetas=[1.0,4.0], r_cut=4.2, hidden_layers=[4,4], epochs=5)"
Very strangely, running the example(https://github.com/materialsvirtuallab/maml/blob/master/notebooks/pes/nnp/example.ipynb) in my cumputer is OK!
Hi Zhenming, thanks for reporting this issue. Since you mentioned that the notebook can be correctly executed, I suspect that the input you gave to the nnp.train()
method could be problematic. I'm not sure how you chose the parameters like r_shift
, but please make sure they are reasonable values. For example, your setting of r_shift=[0.0]
is not found in the recommended settings given by n2p2 (https://github.com/CompPhysVienna/n2p2/blob/master/examples/input.nn.recommended).
You may try the default recommended settings for the symmetry function and see if the error exists. If so, please report this issue to the n2p2 repo (https://github.com/CompPhysVienna/n2p2), as the weight.XXX.data file is generated in the n2p2 training process by the nnp
executable.
Please kindly let us know how you figured out the issue. Thanks.
from maml.
Hi @zhenming-xu , can I ask if this issue is solved?
from maml.
from maml.
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