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mbGDML
  • Many-body expansions
  • Training
  • Predicting
  • Interfaces
  • API
    • Alchemy
      • mbeAlchemyScale
    • Analysis
      • gdml_mat52
      • gdml_mat52_wrk
      • RDF
      • ProblematicStructures
    • Data sets
    • Descriptors
      • com_distance_sum
      • Criteria
      • max_atom_pair_dist
    • GDML
      • Descriptor
        • Desc
        • _from_r
        • _pbc_diff
        • _pdist
        • _r_to_desc
        • _r_to_d_desc
      • Training
        • add_valid_errors
        • Analytic
        • GDMLTrain
        • get_test_idxs
        • Iterative
        • model_errors
        • _assemble_kernel_mat_wkr
      • Symmetries
        • bipartite_match
        • complete_sym_group
        • find_perms
        • inv_perm
        • salvage_subgroup
        • sync_perm_mat
        • to_cycles
        • _bipartite_match_wkr
      • Predictions
        • GDMLPredict
        • _predict_wkr
      • Sample
        • draw_strat_sample
    • Interfaces
      • ASE
    • Logger
      • GDMLLogger
      • set_log_level
    • Losses
      • loss_f_mse
      • loss_f_rmse
      • loss_f_e_weighted_mse
      • mae
      • mse
      • rmse
      • sse
    • MBE
      • decomp_to_total
      • gen_r_entity_combs
      • gen_r_idxs_worker
      • mbe_contrib
      • mbePredict
      • mbe_worker
    • Models
      • gapModel
      • gdmlModel
      • schnetModel
      • Model
    • Prediction Sets
    • Periodic
      • Cell
    • Predictors
      • predict_gap
      • predict_gap_decomp
      • predict_gdml
      • predict_gdml_decomp
      • predict_schnet
      • predict_schnet_decomp
      • _predict_gdml_wkr
    • Stress
      • to_voigt
      • virial_atom_loop
      • virial_finite_diff
    • Structure generation
      • packmol_gen
        • get_packmol_input
        • run_packmol
      • utils
        • mol_to_mass_fractions
        • get_mixture_density
        • get_shape_volume
        • get_num_mols
    • Switching functions
      • linear_switching
    • Training
      • mbGDMLTrain
    • Utilities
      • atoms_by_element
      • atoms_by_number
      • center_structures
      • chunk_array
      • chunk_iterable
      • convert_forces
      • gen_combs
      • get_comp_ids
      • get_filename
      • get_files
      • get_entity_ids
      • get_R_slice
      • md5_data
      • parse_xyz
      • save_json
      • string_xyz_arrays
      • write_xyz
  • Contributing

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mbgdml.alchemy#

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