.coveragerc
.gitignore
.zenodo.json
CITATION.cff
LICENSE
README.md
default_env_setup_for_slurm_jobs.sh
download_wheels_for_offline_env_setup_on_drac_server.sh
pyproject.toml
run_tests.sh
setup.py
tox.ini
.github/workflows/measure_code_coverage.yml
.github/workflows/publish_documentation_website.yml
.github/workflows/publish_release_to_pypi.yml
.github/workflows/test_library.yml
docs/INSTALL.rst
docs/Makefile
docs/api.rst
docs/build_docs.py
docs/conf.py
docs/examples.rst
docs/index.rst
docs/license.rst
docs/literature.rst
docs/make.bat
docs/private_members_to_publish_to_docs.rst
docs/_images/modelling/cbed/distortion/estimation/distoptica_net.png
docs/_images/modelling/cbed/distortion/estimation/distoptica_net_entry_flow.png
docs/_images/modelling/cbed/distortion/estimation/distoptica_net_exit_flow.png
docs/_images/modelling/cbed/distortion/estimation/distoptica_net_middle_flow.png
docs/_images/modelling/cbed/distortion/estimation/enhance.png
docs/_images/modelling/cbed/distortion/estimation/resnet_building_block.png
docs/_images/modelling/cbed/distortion/estimation/resnet_stage.png
docs/_static/readthedocs-custom.css
docs/_templates/custom_class_template.rst
docs/_templates/custom_module_template.rst
docs/_templates/versions.html
docs/examples/overriding_sbatch_options.rst
docs/examples/prerequisites_for_execution_with_slurm.rst
docs/examples/prerequisites_for_execution_without_slurm.rst
docs/examples/modelling/cbed.rst
docs/examples/modelling/cbed/simulations.rst
docs/examples/modelling/cbed/distortion/estimation.rst
docs/examples/modelling/cbed/distortion/estimation/analyzing_ml_model_testing_results.rst
docs/examples/modelling/cbed/distortion/estimation/analyzing_ml_model_training_results.rst
docs/examples/modelling/cbed/distortion/estimation/combine_ml_datasets_for_ml_model_test_set_1.rst
docs/examples/modelling/cbed/distortion/estimation/combine_ml_datasets_for_training_and_validation_then_split.rst
docs/examples/modelling/cbed/distortion/estimation/copying_subset_of_output_from_frdr_dataset.rst
docs/examples/modelling/cbed/distortion/estimation/correcting_distortion_in_saed_data.rst
docs/examples/modelling/cbed/distortion/estimation/generate_ml_datasets_for_ml_model_test_set_1.rst
docs/examples/modelling/cbed/distortion/estimation/generate_ml_datasets_for_training_and_validation.rst
docs/examples/modelling/cbed/distortion/estimation/run_ml_model_test_set_1.rst
docs/examples/modelling/cbed/distortion/estimation/run_rgm_test_set_1.rst
docs/examples/modelling/cbed/distortion/estimation/train_ml_model_set.rst
docs/examples/modelling/cbed/simulations/MoS2/generate_atomic_coords.rst
docs/examples/modelling/cbed/simulations/MoS2_on_amorphous_C/generate_atomic_coords.rst
docs/examples/modelling/cbed/simulations/MoS2_on_amorphous_C/generate_cbed_pattern_sets.rst
docs/examples/modelling/cbed/simulations/MoS2_on_amorphous_C/generate_potential_slices.rst
docs/examples/modelling/cbed/simulations/amorphous_C_superblock/generate_atomic_coords.rst
emicroml/__init__.py
emicroml/version.py
emicroml.egg-info/PKG-INFO
emicroml.egg-info/SOURCES.txt
emicroml.egg-info/dependency_links.txt
emicroml.egg-info/requires.txt
emicroml.egg-info/top_level.txt
emicroml/modelling/__init__.py
emicroml/modelling/_common.py
emicroml/modelling/optimizers.py
emicroml/modelling/cbed/__init__.py
emicroml/modelling/cbed/distortion/__init__.py
emicroml/modelling/cbed/distortion/_common.py
emicroml/modelling/cbed/distortion/estimation.py
emicroml/modelling/lr/__init__.py
emicroml/modelling/lr/schedulers.py
examples/modelling/cbed/common/scripts/execute_action.py
examples/modelling/cbed/common/scripts/combine_ml_datasets_for_ml_model_test_set_1/execute_all_action_steps.py
examples/modelling/cbed/common/scripts/combine_ml_datasets_for_ml_model_test_set_1/execute_main_action_steps.py
examples/modelling/cbed/common/scripts/combine_ml_datasets_for_ml_model_test_set_1/prepare_and_submit_slurm_job.sh
examples/modelling/cbed/common/scripts/combine_ml_datasets_for_training_and_validation_then_split/execute_all_action_steps.py
examples/modelling/cbed/common/scripts/combine_ml_datasets_for_training_and_validation_then_split/execute_main_action_steps.py
examples/modelling/cbed/common/scripts/combine_ml_datasets_for_training_and_validation_then_split/prepare_and_submit_slurm_job.sh
examples/modelling/cbed/common/scripts/generate_ml_dataset_for_ml_model_test_set_1/execute_all_action_steps.py
examples/modelling/cbed/common/scripts/generate_ml_dataset_for_ml_model_test_set_1/execute_main_action_steps.py
examples/modelling/cbed/common/scripts/generate_ml_dataset_for_ml_model_test_set_1/prepare_and_submit_slurm_job.sh
examples/modelling/cbed/common/scripts/generate_ml_dataset_for_training_and_validation/execute_all_action_steps.py
examples/modelling/cbed/common/scripts/generate_ml_dataset_for_training_and_validation/execute_main_action_steps.py
examples/modelling/cbed/common/scripts/generate_ml_dataset_for_training_and_validation/prepare_and_submit_slurm_job.sh
examples/modelling/cbed/common/scripts/generate_ml_datasets_for_ml_model_test_set_1/execute_all_action_steps.py
examples/modelling/cbed/common/scripts/generate_ml_datasets_for_training_and_validation/execute_all_action_steps.py
examples/modelling/cbed/common/scripts/run_ml_model_test_set_1/execute_all_action_steps.py
examples/modelling/cbed/common/scripts/run_ml_model_test_set_1/execute_main_action_steps.py
examples/modelling/cbed/common/scripts/run_ml_model_test_set_1/prepare_and_submit_slurm_job.sh
examples/modelling/cbed/common/scripts/train_ml_model/execute_all_action_steps.py
examples/modelling/cbed/common/scripts/train_ml_model/execute_main_action_steps.py
examples/modelling/cbed/common/scripts/train_ml_model/prepare_and_submit_slurm_job.sh
examples/modelling/cbed/common/scripts/train_ml_model_set/execute_all_action_steps.py
examples/modelling/cbed/distortion/estimation/data/for_demo_of_distortion_correction_in_saed_data/distorted_cbed_pattern.npy
examples/modelling/cbed/distortion/estimation/data/for_demo_of_distortion_correction_in_saed_data/distorted_saed_pattern.npy
examples/modelling/cbed/distortion/estimation/helpers/__init__.py
examples/modelling/cbed/distortion/estimation/helpers/_common.py
examples/modelling/cbed/distortion/estimation/helpers/for_analyzing_ml_model_testing_results.py
examples/modelling/cbed/distortion/estimation/helpers/for_analyzing_ml_model_training_results.py
examples/modelling/cbed/distortion/estimation/helpers/for_correcting_distortion_in_saed_data.py
examples/modelling/cbed/distortion/estimation/notebooks/analyzing_ml_model_testing_results.ipynb
examples/modelling/cbed/distortion/estimation/notebooks/analyzing_ml_model_training_results.ipynb
examples/modelling/cbed/distortion/estimation/notebooks/correcting_distortion_in_saed_data.ipynb
examples/modelling/cbed/distortion/estimation/scripts/execute_action.py
examples/modelling/cbed/distortion/estimation/scripts/run_rgm_test_from_set_1/execute_all_action_steps.py
examples/modelling/cbed/distortion/estimation/scripts/run_rgm_test_from_set_1/execute_main_action_steps.py
examples/modelling/cbed/distortion/estimation/scripts/run_rgm_test_from_set_1/prepare_and_submit_slurm_job.sh
examples/modelling/cbed/distortion/estimation/scripts/run_rgm_test_set_1/execute_all_action_steps.py
examples/modelling/cbed/simulations/MoS2/scripts/execute_action.py
examples/modelling/cbed/simulations/MoS2/scripts/generate_atomic_coords/execute_all_action_steps.py
examples/modelling/cbed/simulations/MoS2/scripts/generate_atomic_coords/execute_main_action_steps.py
examples/modelling/cbed/simulations/MoS2/scripts/generate_atomic_coords/prepare_and_submit_slurm_job.sh
examples/modelling/cbed/simulations/MoS2_on_amorphous_C/scripts/execute_action.py
examples/modelling/cbed/simulations/MoS2_on_amorphous_C/scripts/generate_atomic_coords/execute_all_action_steps.py
examples/modelling/cbed/simulations/MoS2_on_amorphous_C/scripts/generate_atomic_coords/execute_main_action_steps.py
examples/modelling/cbed/simulations/MoS2_on_amorphous_C/scripts/generate_atomic_coords/prepare_and_submit_slurm_job.sh
examples/modelling/cbed/simulations/MoS2_on_amorphous_C/scripts/generate_cbed_pattern_set/execute_all_action_steps.py
examples/modelling/cbed/simulations/MoS2_on_amorphous_C/scripts/generate_cbed_pattern_set/execute_main_action_steps.py
examples/modelling/cbed/simulations/MoS2_on_amorphous_C/scripts/generate_cbed_pattern_set/prepare_and_submit_slurm_job.sh
examples/modelling/cbed/simulations/MoS2_on_amorphous_C/scripts/generate_cbed_pattern_sets/execute_all_action_steps.py
examples/modelling/cbed/simulations/MoS2_on_amorphous_C/scripts/generate_potential_slices/execute_all_action_steps.py
examples/modelling/cbed/simulations/MoS2_on_amorphous_C/scripts/generate_potential_slices/execute_main_action_steps.py
examples/modelling/cbed/simulations/MoS2_on_amorphous_C/scripts/generate_potential_slices/prepare_and_submit_slurm_job.sh
examples/modelling/cbed/simulations/amorphous_C_block/data/README.md
examples/modelling/cbed/simulations/amorphous_C_block/data/atomic_coords.xyz
examples/modelling/cbed/simulations/amorphous_C_superblock/scripts/execute_action.py
examples/modelling/cbed/simulations/amorphous_C_superblock/scripts/generate_atomic_coords/execute_all_action_steps.py
examples/modelling/cbed/simulations/amorphous_C_superblock/scripts/generate_atomic_coords/execute_main_action_steps.py
examples/modelling/cbed/simulations/amorphous_C_superblock/scripts/generate_atomic_coords/prepare_and_submit_slurm_job.sh
tests/modelling/test_lr.py
tests/modelling/test_optimizers.py
tests/modelling/cbed/distortion/test_estimation.py
tests/modelling/lr/test_schedulers.py