e3x
stable
Quickstart
Overview
Pitfalls
Examples
Tetracubes (shape classification)
Moment of inertia (regression of equivariant properties)
MD17: Ethanol (force field construction)
Useful recipes and tricks
Changing the default behavior of E3x
Neighbor/index lists
Basis functions
Constructing Cartesian tensors
API reference
e3x
e3x
Index
Edit on GitHub
Index
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A
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B
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C
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D
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E
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F
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G
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H
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I
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K
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L
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M
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N
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O
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P
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Q
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R
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S
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T
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U
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V
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W
_
__call__() (e3x.nn.initializers.FusedTensorInitializerFn method)
(e3x.nn.initializers.InitializerFn method)
(e3x.nn.modules.Dense method)
(e3x.nn.modules.Embed method)
(e3x.nn.modules.FusedTensor method)
(e3x.nn.modules.MessagePass method)
(e3x.nn.modules.MultiHeadAttention method)
(e3x.nn.modules.SelfAttention method)
(e3x.nn.modules.Tensor method)
(e3x.nn.modules.TensorDense method)
(e3x.nn.wrappers.AngularFn method)
(e3x.nn.wrappers.ExponentialBasis method)
A
add() (in module e3x.nn.features)
alignment_rotation() (in module e3x.so3.rotations)
AngularFn (class in e3x.nn.wrappers)
B
basic_bernstein() (in module e3x.nn.functions.bernstein)
basic_chebyshev() (in module e3x.nn.functions.chebyshev)
basic_fourier() (in module e3x.nn.functions.trigonometric)
basic_gaussian() (in module e3x.nn.functions.gaussian)
basis() (in module e3x.nn.wrappers)
bent_identity() (in module e3x.nn.activations)
bias_init (e3x.nn.modules.Dense attribute)
C
cartesian_order (e3x.config.Config attribute)
(e3x.nn.modules.FusedTensor attribute)
(e3x.nn.modules.MessagePass attribute)
(e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
(e3x.nn.modules.Tensor attribute)
(e3x.nn.modules.TensorDense attribute)
celu() (in module e3x.nn.activations)
change_max_degree_or_type() (in module e3x.nn.features)
clebsch_gordan() (in module e3x.so3.irreps)
clebsch_gordan_cache (e3x.config.Config attribute)
clebsch_gordan_for_degrees() (in module e3x.so3.irreps)
Config (class in e3x.config)
cosine_cutoff() (in module e3x.nn.functions.cutoff)
D
delley_quadrature() (in module e3x.so3.quadrature)
Dense (class in e3x.nn.modules)
dense_bias_init (e3x.nn.modules.MessagePass attribute)
(e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
(e3x.nn.modules.TensorDense attribute)
dense_kernel_init (e3x.nn.modules.MessagePass attribute)
(e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
(e3x.nn.modules.TensorDense attribute)
dense_pairwise_indices() (in module e3x.ops.indexed)
dense_to_sparse_indices() (in module e3x.ops.indexed)
dtype (e3x.nn.modules.Dense attribute)
(e3x.nn.modules.Embed attribute)
(e3x.nn.modules.FusedTensor attribute)
(e3x.nn.modules.MessagePass attribute)
(e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
(e3x.nn.modules.Tensor attribute)
(e3x.nn.modules.TensorDense attribute)
E
e3x
module
e3x.config
module
e3x.nn
module
e3x.nn.activations
module
e3x.nn.features
module
e3x.nn.functions
module
e3x.nn.functions.bernstein
module
e3x.nn.functions.chebyshev
module
e3x.nn.functions.cutoff
module
e3x.nn.functions.damping
module
e3x.nn.functions.gaussian
module
e3x.nn.functions.mappings
module
e3x.nn.functions.switch
module
e3x.nn.functions.trigonometric
module
e3x.nn.functions.window
module
e3x.nn.initializers
module
e3x.nn.modules
module
e3x.nn.wrappers
module
e3x.ops
module
e3x.ops.helpers
module
e3x.ops.indexed
module
e3x.ops.safe
module
e3x.so3
module
e3x.so3.irreps
module
e3x.so3.quadrature
module
e3x.so3.rotations
module
elu() (in module e3x.nn.activations)
Embed (class in e3x.nn.modules)
embedding_init (e3x.nn.modules.Embed attribute)
euler_angles_from_rotation() (in module e3x.so3.rotations)
evaluate_derivatives() (in module e3x.ops.helpers)
even_degree_mask() (in module e3x.nn.features)
exponential_bernstein() (in module e3x.nn.functions.bernstein)
exponential_chebyshev() (in module e3x.nn.functions.chebyshev)
exponential_fourier() (in module e3x.nn.functions.trigonometric)
exponential_gaussian() (in module e3x.nn.functions.gaussian)
exponential_mapping() (in module e3x.nn.functions.mappings)
ExponentialBasis (class in e3x.nn.wrappers)
F
features (e3x.nn.modules.Dense attribute)
(e3x.nn.modules.Embed attribute)
(e3x.nn.modules.TensorDense attribute)
fused_tensor_normal() (in module e3x.nn.initializers)
fused_tensor_uniform() (in module e3x.nn.initializers)
FusedTensor (class in e3x.nn.modules)
FusedTensorInitializerFn (class in e3x.nn.initializers)
G
gather_dst() (in module e3x.ops.indexed)
gather_src() (in module e3x.ops.indexed)
gelu() (in module e3x.nn.activations)
H
hard_silu() (in module e3x.nn.activations)
hard_swish() (in module e3x.nn.activations)
hard_tanh() (in module e3x.nn.activations)
I
include_pseudotensors (e3x.nn.modules.FusedTensor attribute)
(e3x.nn.modules.MessagePass attribute)
(e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
(e3x.nn.modules.Tensor attribute)
(e3x.nn.modules.TensorDense attribute)
indexed_max() (in module e3x.ops.indexed)
indexed_min() (in module e3x.ops.indexed)
indexed_softmax() (in module e3x.ops.indexed)
indexed_sum() (in module e3x.ops.indexed)
InitializerFn (class in e3x.nn.initializers)
inverse_softplus() (in module e3x.ops.helpers)
irreps_to_tensor() (in module e3x.so3.irreps)
is_traceless_symmetric() (in module e3x.so3.irreps)
K
kernel_init (e3x.nn.modules.Dense attribute)
(e3x.nn.modules.FusedTensor attribute)
(e3x.nn.modules.Tensor attribute)
key_bias_init (e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
key_kernel_init (e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
key_use_bias (e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
L
leaky_relu() (in module e3x.nn.activations)
lebedev_quadrature() (in module e3x.so3.quadrature)
M
max_degree (e3x.nn.modules.FusedTensor attribute)
(e3x.nn.modules.MessagePass attribute)
(e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
(e3x.nn.modules.Tensor attribute)
(e3x.nn.modules.TensorDense attribute)
MessagePass (class in e3x.nn.modules)
mish() (in module e3x.nn.activations)
module
e3x
e3x.config
e3x.nn
e3x.nn.activations
e3x.nn.features
e3x.nn.functions
e3x.nn.functions.bernstein
e3x.nn.functions.chebyshev
e3x.nn.functions.cutoff
e3x.nn.functions.damping
e3x.nn.functions.gaussian
e3x.nn.functions.mappings
e3x.nn.functions.switch
e3x.nn.functions.trigonometric
e3x.nn.functions.window
e3x.nn.initializers
e3x.nn.modules
e3x.nn.wrappers
e3x.ops
e3x.ops.helpers
e3x.ops.indexed
e3x.ops.safe
e3x.so3
e3x.so3.irreps
e3x.so3.quadrature
e3x.so3.rotations
MultiHeadAttention (class in e3x.nn.modules)
N
normalization (e3x.config.Config attribute)
normalize() (in module e3x.ops.safe)
normalize_and_return_norm() (in module e3x.ops.safe)
num_embeddings (e3x.nn.modules.Embed attribute)
num_heads (e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
O
odd_degree_mask() (in module e3x.nn.features)
out_features (e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
output_bias_init (e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
output_kernel_init (e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
output_use_bias (e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
P
param_dtype (e3x.nn.modules.Dense attribute)
(e3x.nn.modules.Embed attribute)
(e3x.nn.modules.FusedTensor attribute)
(e3x.nn.modules.MessagePass attribute)
(e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
(e3x.nn.modules.Tensor attribute)
(e3x.nn.modules.TensorDense attribute)
precision (e3x.nn.modules.Dense attribute)
(e3x.nn.modules.FusedTensor attribute)
(e3x.nn.modules.MessagePass attribute)
(e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
(e3x.nn.modules.Tensor attribute)
(e3x.nn.modules.TensorDense attribute)
Q
qkv_features (e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
query_bias_init (e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
query_kernel_init (e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
query_use_bias (e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
R
random_rotation() (in module e3x.so3.rotations)
reciprocal_bernstein() (in module e3x.nn.functions.bernstein)
reciprocal_chebyshev() (in module e3x.nn.functions.chebyshev)
reciprocal_fourier() (in module e3x.nn.functions.trigonometric)
reciprocal_gaussian() (in module e3x.nn.functions.gaussian)
reciprocal_mapping() (in module e3x.nn.functions.mappings)
rectangular_window() (in module e3x.nn.functions.window)
reflect() (in module e3x.nn.features)
relu() (in module e3x.nn.activations)
relu6() (in module e3x.nn.activations)
rotate() (in module e3x.nn.features)
rotation() (in module e3x.so3.rotations)
rotation_euler() (in module e3x.so3.rotations)
S
SelfAttention (class in e3x.nn.modules)
selu() (in module e3x.nn.activations)
serf() (in module e3x.nn.activations)
set_cartesian_order() (e3x.config.Config static method)
set_clebsch_gordan_cache() (e3x.config.Config static method)
set_normalization() (e3x.config.Config static method)
set_spherical_harmonics_cache() (e3x.config.Config static method)
set_tensor_conversion_cache() (e3x.config.Config static method)
set_use_fused_tensor() (e3x.config.Config static method)
set_wigner_d_cache() (e3x.config.Config static method)
shifted_softplus() (in module e3x.nn.activations)
silu() (in module e3x.nn.activations)
sinc() (in module e3x.nn.functions.trigonometric)
smooth_cutoff() (in module e3x.nn.functions.cutoff)
smooth_damping() (in module e3x.nn.functions.damping)
smooth_window() (in module e3x.nn.functions.window)
soft_sign() (in module e3x.nn.activations)
solid_harmonics() (in module e3x.so3.irreps)
sparse_pairwise_indices() (in module e3x.ops.indexed)
sparse_to_dense_indices() (in module e3x.ops.indexed)
spherical_harmonics() (in module e3x.so3.irreps)
spherical_harmonics_cache (e3x.config.Config attribute)
swish() (in module e3x.nn.activations)
T
Tensor (class in e3x.nn.modules)
tensor_conversion_cache (e3x.config.Config attribute)
tensor_glorot_normal() (in module e3x.nn.initializers)
tensor_glorot_uniform() (in module e3x.nn.initializers)
tensor_he_normal() (in module e3x.nn.initializers)
tensor_he_uniform() (in module e3x.nn.initializers)
tensor_kaiming_normal() (in module e3x.nn.initializers)
tensor_kaiming_uniform() (in module e3x.nn.initializers)
tensor_kernel_init (e3x.nn.modules.MessagePass attribute)
(e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
(e3x.nn.modules.TensorDense attribute)
tensor_lecun_normal() (in module e3x.nn.initializers)
tensor_lecun_uniform() (in module e3x.nn.initializers)
tensor_to_irreps() (in module e3x.so3.irreps)
tensor_variance_scaling() (in module e3x.nn.initializers)
tensor_xavier_normal() (in module e3x.nn.initializers)
tensor_xavier_uniform() (in module e3x.nn.initializers)
TensorDense (class in e3x.nn.modules)
triangular_window() (in module e3x.nn.functions.window)
U
use_basis_bias (e3x.nn.modules.MessagePass attribute)
(e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
use_bias (e3x.nn.modules.Dense attribute)
(e3x.nn.modules.TensorDense attribute)
use_fused_tensor (e3x.config.Config attribute)
(e3x.nn.modules.MessagePass attribute)
(e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
(e3x.nn.modules.TensorDense attribute)
use_relative_positional_encoding_qk (e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
use_relative_positional_encoding_v (e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
V
value_bias_init (e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
value_kernel_init (e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
value_use_bias (e3x.nn.modules.MultiHeadAttention attribute)
(e3x.nn.modules.SelfAttention attribute)
W
wigner_d() (in module e3x.so3.rotations)
wigner_d_cache (e3x.config.Config attribute)
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