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AEV dimension from aev_computer #442

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Apr 2, 2020
Merged

AEV dimension from aev_computer #442

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9 changes: 5 additions & 4 deletions examples/nnp_training.py
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -92,9 +92,10 @@
#
###############################################################################
# Now let's define atomic neural networks.
aev_dim = aev_computer.aev_length

H_network = torch.nn.Sequential(
torch.nn.Linear(384, 160),
torch.nn.Linear(aev_dim, 160),
torch.nn.CELU(0.1),
torch.nn.Linear(160, 128),
torch.nn.CELU(0.1),
Expand All @@ -104,7 +105,7 @@
)

C_network = torch.nn.Sequential(
torch.nn.Linear(384, 144),
torch.nn.Linear(aev_dim, 144),
torch.nn.CELU(0.1),
torch.nn.Linear(144, 112),
torch.nn.CELU(0.1),
Expand All @@ -114,7 +115,7 @@
)

N_network = torch.nn.Sequential(
torch.nn.Linear(384, 128),
torch.nn.Linear(aev_dim, 128),
torch.nn.CELU(0.1),
torch.nn.Linear(128, 112),
torch.nn.CELU(0.1),
Expand All @@ -124,7 +125,7 @@
)

O_network = torch.nn.Sequential(
torch.nn.Linear(384, 128),
torch.nn.Linear(aev_dim, 128),
torch.nn.CELU(0.1),
torch.nn.Linear(128, 112),
torch.nn.CELU(0.1),
Expand Down
9 changes: 5 additions & 4 deletions examples/nnp_training_force.py
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -57,9 +57,10 @@

###############################################################################
# The code to define networks, optimizers, are mostly the same
aev_dim = aev_computer.aev_length

H_network = torch.nn.Sequential(
torch.nn.Linear(384, 160),
torch.nn.Linear(aev_dim, 160),
torch.nn.CELU(0.1),
torch.nn.Linear(160, 128),
torch.nn.CELU(0.1),
Expand All @@ -69,7 +70,7 @@
)

C_network = torch.nn.Sequential(
torch.nn.Linear(384, 144),
torch.nn.Linear(aev_dim, 144),
torch.nn.CELU(0.1),
torch.nn.Linear(144, 112),
torch.nn.CELU(0.1),
Expand All @@ -79,7 +80,7 @@
)

N_network = torch.nn.Sequential(
torch.nn.Linear(384, 128),
torch.nn.Linear(aev_dim, 128),
torch.nn.CELU(0.1),
torch.nn.Linear(128, 112),
torch.nn.CELU(0.1),
Expand All @@ -89,7 +90,7 @@
)

O_network = torch.nn.Sequential(
torch.nn.Linear(384, 128),
torch.nn.Linear(aev_dim, 128),
torch.nn.CELU(0.1),
torch.nn.Linear(128, 112),
torch.nn.CELU(0.1),
Expand Down