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AGAT API:

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    • default_parameters
      • Default parameters
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      • lib
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API_Docs¶

default_parameters¶

  • Default parameters
    • default_elements
    • default_build_properties
    • default_data_config
    • default_train_config
    • default_ase_calculator_config.
    • default_high_throughput_config
    • default_hp_dft_config

lib¶

  • lib
    • adsorbate_poscar
    • exceptions
    • file_lib
    • high_throughput_lib
    • incar_tag
    • model_lib

data¶

  • data
    • atomic_feature
    • build_dataset
    • load_dataset
    • PymatgenStructureAnalyzer

model¶

  • model
    • layer
    • model
    • fit

app¶

  • app
    • app
    • cata
      • find_adsorption_site
      • generate_adsorption_sites_ase
      • high_throughput_dft_calculation
      • high_throughput_predict
      • increase_vacuum
      • volcano_2e
      • volcano_plot
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