LICENSE.md
README.md
setup.py
AtomicAI/__init__.py
AtomicAI.egg-info/PKG-INFO
AtomicAI.egg-info/SOURCES.txt
AtomicAI.egg-info/dependency_links.txt
AtomicAI.egg-info/entry_points.txt
AtomicAI.egg-info/requires.txt
AtomicAI.egg-info/top_level.txt
AtomicAI/data/__init__.py
AtomicAI/data/atomic_weight.py
AtomicAI/data/data_lib.py
AtomicAI/descriptors/__init__.py
AtomicAI/descriptors/acsf.py
AtomicAI/descriptors/calculate_descriptors.py
AtomicAI/descriptors/calculate_laaf_des.py
AtomicAI/descriptors/force_descriptor.py
AtomicAI/descriptors/force_descriptor_functions.py
AtomicAI/descriptors/laaf.py
AtomicAI/descriptors/mbsf.py
AtomicAI/descriptors/old_calculate_descriptors.py
AtomicAI/dim_reduction/1.py
AtomicAI/dim_reduction/__init__.py
AtomicAI/dim_reduction/compute_lpp.py
AtomicAI/dim_reduction/dim_reduction.py
AtomicAI/dim_reduction/dim_reduction_mpi.py
AtomicAI/dim_reduction/inputs_for_dim_reduction.py
AtomicAI/dim_reduction/lpp.py
AtomicAI/dim_reduction/outputs_for_dim_reduction.py
AtomicAI/dim_reduction/perform_dim_reduc_models.py
AtomicAI/dim_reduction/perform_tslpp_for_hyperparameters.py
AtomicAI/dim_reduction/perform_tslpp_for_hyperparameters_with_prediction-Copy1.py
AtomicAI/dim_reduction/perform_tslpp_for_hyperparameters_with_prediction.py
AtomicAI/dim_reduction/perform_tslpp_predict.py
AtomicAI/dim_reduction/select_descriptors.py
AtomicAI/dim_reduction/ts_lpp.py
AtomicAI/dim_reduction/tslpp.py
AtomicAI/dim_reduction/tslpp_dim_red_mpi.py
AtomicAI/io/__init__.py
AtomicAI/io/read.py
AtomicAI/io/read_cq.py
AtomicAI/io/write_cq.py
AtomicAI/io/write_data_in_py.py
AtomicAI/tools/__init__.py
AtomicAI/tools/angle_between_three_points.py
AtomicAI/tools/angles_in_tetrahedron.py
AtomicAI/tools/cif2cq.py
AtomicAI/tools/cq2cif.py
AtomicAI/tools/cq2vasp.py
AtomicAI/tools/define_mirror_cubic.py
AtomicAI/tools/labels.py
AtomicAI/tools/plt_md_stats.py
AtomicAI/tools/rdf.py
AtomicAI/tools/select_snapshots.py
AtomicAI/tools/split_train_test_val_sets.py
AtomicAI/tools/structure_analysis.py
AtomicAI/tools/vasp2cif.py
AtomicAI/tools/vasp2cq.py
AtomicAI/tools/vasp2xyz.py
AtomicAI/tools/xyz2vasp.py
tests/__init__.py
tests/analysis.py
tests/plot.py
tests/rdf.py
tests/test.py
tests/test_read_cq.py