ai4materials
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Contents:
Installation
Data preprocessing
Representing crystal structures: descriptors
Creating and loading materials science datasets
Regression and classification models
Neural network interpretation
Visualization
Utils
Authors
History
ai4materials
Docs
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Index
Index
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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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I
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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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R
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S
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T
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W
A
aggregate_struct_trans_data() (in module ai4materials.utils.utils_plotting)
ai4materials (module)
ai4materials.calc_descriptor.multiple-structures (module)
ai4materials.dataprocessing (module)
ai4materials.descriptors (module)
ai4materials.descriptors.atomic_features-example (module)
,
[1]
ai4materials.descriptors.base_descriptor (module)
ai4materials.descriptors.diffraction1d (module)
ai4materials.descriptors.diffraction2d-example (module)
ai4materials.descriptors.diffraction3d-example (module)
ai4materials.descriptors.prdf (module)
ai4materials.interpretation (module)
ai4materials.interpretation.deconv_resp_maps (module)
ai4materials.interpretation.plot_att_response_maps-example-diffraction2d (module)
ai4materials.models (module)
ai4materials.models.cnn-nature-comm2018 (module)
ai4materials.models.cnn_architectures (module)
ai4materials.models.cnn_polycrystals (module)
ai4materials.models.l1_l0 (module)
ai4materials.models.l1_l0-example (module)
ai4materials.models.sis (module)
ai4materials.utils (module)
ai4materials.utils.unit_conversion (module)
ai4materials.utils.utils_binaries (module)
ai4materials.utils.utils_config (module)
ai4materials.utils.utils_crystals (module)
ai4materials.utils.utils_crystals.create_supercell (module)
ai4materials.utils.utils_crystals.create_vacancies (module)
ai4materials.utils.utils_plotting (module)
ai4materials.utils.utils_vol_data (module)
ai4materials.visualization (module)
ai4materials.wrappers.calc_descriptor-example (module)
ask_periodically() (ai4materials.models.sis.SIS method)
C
calculate() (ai4materials.descriptors.base_descriptor.Descriptor method)
(ai4materials.descriptors.diffraction1d.Diffraction1D method)
(ai4materials.descriptors.prdf.PRDF method)
check_() (ai4materials.models.sis.SIS method)
check_arrays() (ai4materials.models.sis.SIS method)
check_control() (ai4materials.models.sis.SIS method)
check_DI() (ai4materials.models.sis.SIS method)
check_FC() (ai4materials.models.sis.SIS method)
check_feature_space_size() (ai4materials.models.sis.SIS method)
check_feature_units() (ai4materials.models.sis.SIS method)
check_files() (ai4materials.models.sis.SIS method)
check_keys() (ai4materials.models.sis.SIS method)
check_l0_steps() (ai4materials.models.sis.SIS method)
check_OP_list() (ai4materials.models.sis.SIS method)
check_OP_strings() (ai4materials.models.sis.SIS method)
check_quali_dim() (ai4materials.models.sis.SIS method)
check_status() (ai4materials.models.sis.SIS method)
check_type() (ai4materials.models.sis.SIS method)
choose_atomic_features() (in module ai4materials.models.l1_l0)
classify_rs_zb() (in module ai4materials.models.l1_l0)
close() (ai4materials.utils.utils_config.SSH method)
cnn_architecture_polycrystals() (in module ai4materials.models.cnn_architectures)
cnn_nature_comm_ziletti2018() (in module ai4materials.models.cnn_architectures)
combine_features() (in module ai4materials.models.l1_l0)
command() (ai4materials.utils.utils_config.SSH method)
conf (module)
convert_2_fortran() (ai4materials.models.sis.SIS method)
convert_feature_strings() (ai4materials.models.sis.SIS method)
convert_unit() (in module ai4materials.utils.unit_conversion)
convert_unit_function() (in module ai4materials.utils.unit_conversion)
convert_unit_function_immediate() (in module ai4materials.utils.unit_conversion)
converted_2_standard (in module ai4materials.models.sis)
copy_directory() (in module ai4materials.utils.utils_config)
D
deconv_visualize() (in module ai4materials.interpretation.deconv_resp_maps)
DeconvNet (class in ai4materials.interpretation.deconv_resp_maps)
Descriptor (class in ai4materials.descriptors.base_descriptor)
Diffraction1D (class in ai4materials.descriptors.diffraction1d)
do_transfer() (ai4materials.models.sis.SIS method)
E
e_sqrt_z() (in module ai4materials.models.l1_l0)
estimate_calculation_expense() (ai4materials.models.sis.SIS method)
estimate_feature_space() (ai4materials.models.sis.SIS method)
exists() (ai4materials.utils.utils_config.SSH method)
F
flatten() (ai4materials.models.sis.SIS method)
G
get() (ai4materials.utils.utils_config.SSH method)
get_all() (ai4materials.utils.utils_config.SSH method)
get_arrays_of_top_descriptors() (ai4materials.models.sis.SIS method)
get_binaries_dict_delta_e() (in module ai4materials.utils.utils_binaries)
get_chemical_formula_binaries() (in module ai4materials.utils.utils_binaries)
get_data_filename() (in module ai4materials.utils.utils_config)
get_deconv() (ai4materials.interpretation.deconv_resp_maps.DeconvNet method)
get_deconv_imgs() (in module ai4materials.interpretation.deconv_resp_maps)
get_des() (ai4materials.models.sis.SIS method)
get_design_matrix() (in module ai4materials.descriptors.prdf)
get_energy_diff() (in module ai4materials.models.l1_l0)
get_energy_diff_by_spacegroup() (in module ai4materials.utils.utils_binaries)
get_indices_of_top_descriptors() (ai4materials.models.sis.SIS method)
get_layers() (ai4materials.interpretation.deconv_resp_maps.DeconvNet method)
get_lowest_energy_structures() (in module ai4materials.models.l1_l0)
get_max_activated_filter_for_layer() (in module ai4materials.interpretation.deconv_resp_maps)
get_metadata_info() (in module ai4materials.utils.utils_config)
get_next_size() (ai4materials.models.sis.SIS method)
get_OPs() (ai4materials.models.sis.SIS method)
get_results() (ai4materials.models.sis.SIS method)
get_shells_from_indices() (in module ai4materials.utils.utils_vol_data)
get_slice_volume_indices() (in module ai4materials.utils.utils_vol_data)
get_strings_of_top_descriptors() (ai4materials.models.sis.SIS method)
get_target_diff_dic() (in module ai4materials.utils.utils_binaries)
get_type() (ai4materials.models.sis.SIS method)
get_unique_chemical_species() (in module ai4materials.descriptors.prdf)
get_value_from_dic() (ai4materials.models.sis.SIS method)
I
insert_newlines() (in module ai4materials.utils.utils_plotting)
interp_theta_phi_surfaces() (in module ai4materials.utils.utils_vol_data)
is_descriptor_consistent() (in module ai4materials.descriptors.base_descriptor)
isdir() (ai4materials.utils.utils_config.SSH method)
L
l1_l0_minimization() (in module ai4materials.models.l1_l0)
LazyF (class in ai4materials.utils.unit_conversion)
load_model() (in module ai4materials.interpretation.deconv_resp_maps)
M
make_crossover_plot() (in module ai4materials.utils.utils_plotting)
make_multiple_image_plot() (in module ai4materials.utils.utils_plotting)
make_plot_accuracy() (in module ai4materials.utils.utils_plotting)
make_plot_cross_entropy_loss() (in module ai4materials.utils.utils_plotting)
manipulate_descriptor_string() (ai4materials.models.sis.SIS method)
mkdir() (ai4materials.utils.utils_config.SSH method)
model_architecture_3d() (in module ai4materials.models.cnn_architectures)
N
ncr() (ai4materials.models.sis.SIS method)
normalize_images() (in module ai4materials.models.cnn_polycrystals)
O
open_file() (ai4materials.utils.utils_config.SSH method)
overwrite_configs() (in module ai4materials.utils.utils_config)
P
params() (ai4materials.descriptors.base_descriptor.Descriptor static method)
plot_att_response_maps() (in module ai4materials.interpretation.deconv_resp_maps)
plot_confusion_matrix() (in module ai4materials.utils.utils_plotting)
plot_save_cnn_results() (in module ai4materials.utils.utils_plotting)
plot_sph_harmonics() (in module ai4materials.utils.utils_plotting)
PRDF (class in ai4materials.descriptors.prdf)
predict() (in module ai4materials.models.cnn_polycrystals)
predict_with_uncertainty() (in module ai4materials.models.cnn_polycrystals)
put() (ai4materials.utils.utils_config.SSH method)
put_all() (ai4materials.utils.utils_config.SSH method)
R
r_pi() (in module ai4materials.models.l1_l0)
r_sigma() (in module ai4materials.models.l1_l0)
read_results() (ai4materials.models.sis.SIS method)
read_results_quali() (ai4materials.models.sis.SIS method)
register_userdefined_quantity() (in module ai4materials.utils.unit_conversion)
remove() (ai4materials.utils.utils_config.SSH method)
rename() (ai4materials.utils.utils_config.SSH method)
reshape_images() (in module ai4materials.models.cnn_polycrystals)
return_OP_error() (ai4materials.models.sis.SIS method)
rgb_colormaps() (in module ai4materials.utils.utils_plotting)
rm() (ai4materials.utils.utils_config.SSH method)
S
select_diff_from_dic() (in module ai4materials.utils.utils_binaries)
set_configs() (in module ai4materials.utils.utils_config)
set_local_run() (ai4materials.models.sis.SIS method)
set_logger() (ai4materials.models.sis.SIS method)
set_main_settings() (ai4materials.models.sis.SIS method)
set_SIS_parameters() (ai4materials.models.sis.SIS method)
set_ssh_connection() (ai4materials.models.sis.SIS method)
setup_logger() (in module ai4materials.utils.utils_config)
sftp_walk() (ai4materials.utils.utils_config.SSH method)
show_images() (in module ai4materials.utils.utils_plotting)
SIS (class in ai4materials.models.sis)
SSH (class in ai4materials.utils.utils_config)
start() (ai4materials.models.sis.SIS method)
string_descriptor() (ai4materials.models.sis.SIS method)
T
train_neural_network() (in module ai4materials.models.cnn_polycrystals)
W
write() (ai4materials.descriptors.base_descriptor.Descriptor method)
(ai4materials.descriptors.diffraction1d.Diffraction1D method)
(ai4materials.descriptors.prdf.PRDF method)
write_atomic_features() (in module ai4materials.models.l1_l0)
write_desc_info() (ai4materials.descriptors.base_descriptor.Descriptor method)
write_P_D() (ai4materials.models.sis.SIS method)
write_parameters() (ai4materials.models.sis.SIS method)
write_submission_script() (ai4materials.models.sis.SIS method)
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