AtomDNN
Getting Started
Installation
Example
Tutorials
Data pipeline
Energy calculation
Force and stress calculation
LAMMPS interface
Modules
Descriptor
Data
Network
About
Authors
Contact
License
Funding
AtomDNN
Index
Index
A
|
C
|
D
|
E
|
G
|
I
|
L
|
N
|
P
|
R
|
S
|
T
|
V
A
append() (atomdnn.data.Data method)
C
check_data() (atomdnn.data.Data method)
compute_force_stress() (atomdnn.network.Network method)
compute_pe() (atomdnn.network.Network method)
compute_scaling_factors() (atomdnn.network.Network method)
convert_data_to_tensor() (atomdnn.data.Data method)
create_descriptors() (in module atomdnn.descriptor)
create_lmp_input() (in module atomdnn.descriptor)
D
Data (class in atomdnn.data)
E
evaluate() (atomdnn.network.Network method)
G
get_filenames() (in module atomdnn.descriptor)
get_input_dict() (atomdnn.data.Data method)
(in module atomdnn.data)
get_output_dict() (atomdnn.data.Data method)
(in module atomdnn.data)
get_signature() (in module atomdnn.network)
I
inference() (atomdnn.network.Network method)
inflate_from_file() (atomdnn.network.Network method)
L
load() (in module atomdnn.network)
loss() (atomdnn.network.Network method)
loss_function() (atomdnn.network.Network method)
N
Network (class in atomdnn.network)
P
plot_loss() (atomdnn.network.Network method)
predict() (atomdnn.network.Network method)
print_signature() (in module atomdnn.network)
R
read_der_from_lmpdump() (atomdnn.data.Data method)
read_fingerprints_from_lmpdump() (atomdnn.data.Data method)
read_inputdata() (atomdnn.data.Data method)
read_outputdata() (atomdnn.data.Data method)
S
save() (in module atomdnn.network)
scaling_dataset() (atomdnn.network.Network method)
shuffle() (atomdnn.data.Data method)
slice() (atomdnn.data.Data method)
slice_dataset() (in module atomdnn.data)
split_dataset() (in module atomdnn.data)
T
train() (atomdnn.network.Network method)
train_step() (atomdnn.network.Network method)
V
validation_step() (atomdnn.network.Network method)