Index

A

add_type_feature() (in module CoREMOF.models.cp_app.featurizer) add_type_label() (in module CoREMOF.models.cp_app.utils) all_coord_spheres_indices (CoREMOF.calculation.mof.MofStructure property) all_distances (CoREMOF.calculation.mof.MofStructure property) analyse_mofs() (CoREMOF.calculation.mof_collection.MofCollection method)

analysis_folder (CoREMOF.calculation.mof_collection.MofCollection property) analyze_metals() (CoREMOF.calculation.mof.MofStructure method) are_identical_smiles() (in module CoREMOF.get_mofid) assign_VBS() (in module CoREMOF.mosaec) Atom (class in CoREMOF.calculation.atomic_parameters)

B

binding_contrib() (in module CoREMOF.mosaec) binding_domain() (in module CoREMOF.mosaec)

bond_tolerance() (CoREMOF.calculation.atomic_parameters.Atom method) bridging() (in module CoREMOF.mosaec)

C

carbene_type() (in module CoREMOF.mosaec) carbocation_check() (in module CoREMOF.mosaec) center_around_metal() (CoREMOF.calculation.mof.MetalSite method) ChanDim() (in module CoREMOF.calculation.Zeopp) check() (in module CoREMOF.mosaec) check_analysis_status() (CoREMOF.calculation.mof_collection.MofCollection method) check_bond() (CoREMOF.calculation.atomic_parameters.Atom method) check_if_open() (CoREMOF.calculation.mof.MetalSite method) check_structures() (CoREMOF.calculation.mof_collection.MofCollection method) citations() (CoREMOF.models.cp_app.featurizer.LocalPropertyStatsNew method) co (CoREMOF.calculation.atomic_parameters.Atom property) compare_lists() (CoREMOF.calculation.mof.Helper class method) compute_atomic_cv_dataset() (in module CoREMOF.models.cp_app.generate_labels) compute_projected_dos_structure() (in module CoREMOF.models.cp_app.generate_labels) compute_total_dos_structure() (in module CoREMOF.models.cp_app.generate_labels) convert_ase_pymat() (in module CoREMOF.get_mofid) copy_cifs() (CoREMOF.calculation.mof_collection.MofCollection method) copy_folder() (CoREMOF.calculation.mof.Helper class method) copy_results() (CoREMOF.calculation.mof_collection.MofCollection method) CoREMOF module CoREMOF.calculation module CoREMOF.calculation.atomic_parameters module CoREMOF.calculation.mof module CoREMOF.calculation.mof_collection module CoREMOF.calculation.mof_features module CoREMOF.calculation.Zeopp module CoREMOF.get_mofid module

CoREMOF.models module CoREMOF.models.cp_app module CoREMOF.models.cp_app.descriptors module CoREMOF.models.cp_app.featurizer module CoREMOF.models.cp_app.generate_labels module CoREMOF.models.cp_app.predictions module CoREMOF.models.cp_app.utils module CoREMOF.models.cp_app.versions module CoREMOF.mosaec module CoREMOF.structure module CoREMOF.utils module CoREMOF.utils.atoms_definitions module CoREMOF.utils.expensive_rare_metal module CoREMOF.utils.ions_list module CoREMOF.utils.remove module cv_from_dos() (in module CoREMOF.models.cp_app.utils) cv_from_frequencies() (in module CoREMOF.models.cp_app.utils) cv_from_pdos() (in module CoREMOF.models.cp_app.utils) cv_from_pdos_site() (in module CoREMOF.models.cp_app.utils)

D

delocalisedLBO() (in module CoREMOF.mosaec) dict2str() (in module CoREMOF.get_mofid) distribute_ONEC() (in module CoREMOF.mosaec)

distribute_OuterSphere() (in module CoREMOF.mosaec) download_from_CSD() (in module CoREMOF.structure) download_from_SI (class in CoREMOF.structure)

F

feature_labels() (CoREMOF.models.cp_app.featurizer.LocalPropertyStatsNew method) featurize() (CoREMOF.models.cp_app.featurizer.LocalPropertyStatsNew method) featurize_dataset() (in module CoREMOF.models.cp_app.featurizer) featurize_structure() (in module CoREMOF.models.cp_app.featurizer)

filter_collection() (CoREMOF.calculation.mof_collection.MofCollection method) FrameworkDim() (in module CoREMOF.calculation.Zeopp) from_file() (CoREMOF.calculation.mof.MofStructure class method) from_folder() (CoREMOF.calculation.mof_collection.MofCollection class method) from_preset() (CoREMOF.models.cp_app.featurizer.LocalPropertyStatsNew static method)

G

get_binding_sites() (in module CoREMOF.mosaec) get_checksum() (CoREMOF.calculation.mof.Helper class method) get_CN() (in module CoREMOF.mosaec) get_from_SI() (CoREMOF.structure.download_from_SI method) get_ligand_sites() (in module CoREMOF.mosaec) get_metal_networks() (in module CoREMOF.mosaec) get_metal_sites() (in module CoREMOF.mosaec) get_no_metal_molecule() (in module CoREMOF.mosaec) get_node_linker_files() (in module CoREMOF.get_mofid)

get_oms_file() (in module CoREMOF.calculation.mof_features) get_oms_folder() (in module CoREMOF.calculation.mof_features) get_t4_factor() (CoREMOF.calculation.mof.MetalSite static method) get_t5_factor() (CoREMOF.calculation.mof.MetalSite static method) get_t6_factor() (CoREMOF.calculation.mof.MetalSite static method) get_t_factor() (CoREMOF.calculation.mof.MetalSite method) get_unique_sites() (in module CoREMOF.mosaec) getCN() (in module CoREMOF.mosaec) global_charge_distribution() (in module CoREMOF.mosaec)

H

hapticity() (in module CoREMOF.mosaec)

Helper (class in CoREMOF.calculation.mof) HighestKnownONs() (in module CoREMOF.mosaec)

I

implementors() (CoREMOF.models.cp_app.featurizer.LocalPropertyStatsNew method) information() (in module CoREMOF.structure) IonizationEnergies() (in module CoREMOF.mosaec) is_actinide (CoREMOF.calculation.atomic_parameters.Atom property) is_heavy_metal (CoREMOF.calculation.atomic_parameters.Atom property) is_lanthanide (CoREMOF.calculation.atomic_parameters.Atom property)

is_lanthanide_or_actinide (CoREMOF.calculation.atomic_parameters.Atom property) is_metal (CoREMOF.calculation.atomic_parameters.Atom property) is_open (CoREMOF.calculation.mof.MetalSite property) is_problematic (CoREMOF.calculation.mof.MetalSite property) is_unique (CoREMOF.calculation.mof.MetalSite property) iVBS_FormalCharge() (in module CoREMOF.mosaec) iVBS_Oxidation_Contrib() (in module CoREMOF.mosaec)

K

keep_valid_bonds() (CoREMOF.calculation.mof.MetalSite method)

KnownONs() (in module CoREMOF.mosaec)

L

list_zip() (CoREMOF.structure.download_from_SI method)

LocalPropertyStatsNew (class in CoREMOF.models.cp_app.featurizer)

M

make_folder() (CoREMOF.calculation.mof.Helper class method) Mass() (in module CoREMOF.calculation.mof_features) max_bond() (CoREMOF.calculation.atomic_parameters.Atom method) metal_coord_spheres (CoREMOF.calculation.mof.MofStructure property) metal_site_df (CoREMOF.calculation.mof_collection.MofCollection property) metal_summary (CoREMOF.calculation.mof.MetalSite property) metal_type (CoREMOF.calculation.mof.MetalSite property) MetalSite (class in CoREMOF.calculation.mof) module CoREMOF CoREMOF.calculation CoREMOF.calculation.atomic_parameters CoREMOF.calculation.mof CoREMOF.calculation.mof_collection CoREMOF.calculation.mof_features CoREMOF.calculation.Zeopp CoREMOF.get_mofid CoREMOF.models CoREMOF.models.cp_app CoREMOF.models.cp_app.descriptors CoREMOF.models.cp_app.featurizer CoREMOF.models.cp_app.generate_labels CoREMOF.models.cp_app.predictions CoREMOF.models.cp_app.utils CoREMOF.models.cp_app.versions CoREMOF.mosaec CoREMOF.structure CoREMOF.utils CoREMOF.utils.atoms_definitions CoREMOF.utils.expensive_rare_metal CoREMOF.utils.ions_list CoREMOF.utils.remove

mof_oms_df (CoREMOF.calculation.mof_collection.MofCollection property) MofCollection (class in CoREMOF.calculation.mof_collection) MofStructure (class in CoREMOF.calculation.mof)

N

n_atom() (in module CoREMOF.calculation.mof_features)

name (CoREMOF.calculation.mof.MofStructure property) num_linkers (CoREMOF.calculation.mof.MetalSite property)

O

oms_results_folder (CoREMOF.calculation.mof_collection.MofCollection property) ONmostprob() (in module CoREMOF.mosaec)

ONprobabilities() (in module CoREMOF.mosaec) outer_sphere_contrib() (in module CoREMOF.mosaec) outer_sphere_domain() (in module CoREMOF.mosaec)

P

PoreDiameter() (in module CoREMOF.calculation.Zeopp) PoreVolume() (in module CoREMOF.calculation.Zeopp)

predict_Cv_ensemble_structure() (in module CoREMOF.models.cp_app.predictions) predict_Cv_ensemble_structure_multitemperatures() (in module CoREMOF.models.cp_app.predictions) properties (CoREMOF.calculation.mof_collection.MofCollection property)

R

RACs() (in module CoREMOF.calculation.mof_features) read_aif() (in module CoREMOF.structure) read_atoms_from_mesh() (in module CoREMOF.models.cp_app.utils) read_cif_files() (CoREMOF.calculation.mof_collection.MofCollection method) read_CSD_entry() (in module CoREMOF.mosaec) read_frequencies_from_mesh() (in module CoREMOF.models.cp_app.utils) read_oms_results() (CoREMOF.calculation.mof_collection.MofCollection method) read_pdos() (in module CoREMOF.models.cp_app.utils) read_totaldos() (in module CoREMOF.models.cp_app.utils) read_vibspectrum() (in module CoREMOF.models.cp_app.utils)

readentry() (in module CoREMOF.mosaec) readSBU() (in module CoREMOF.mosaec) redundantAON() (in module CoREMOF.mosaec) remove_dir_with_permissions() (in module CoREMOF.utils.remove) remove_pbc_cuts() (in module CoREMOF.get_mofid) ringVBOs() (in module CoREMOF.mosaec) run() (CoREMOF.structure.download_from_SI method) (in module CoREMOF.mosaec) run_v1() (in module CoREMOF.get_mofid) run_v2() (in module CoREMOF.get_mofid)

S

sample_collection() (CoREMOF.calculation.mof_collection.MofCollection method) select_structures() (in module CoREMOF.models.cp_app.utils) separator (CoREMOF.calculation.mof_collection.MofCollection attribute) SpaceGroup() (in module CoREMOF.calculation.mof_features) split_linkers_from_cif() (in module CoREMOF.get_mofid)

split_nodes_from_cif() (in module CoREMOF.get_mofid) summarize_results() (CoREMOF.calculation.mof_collection.MofCollection method) summarize_tfactors() (CoREMOF.calculation.mof_collection.MofCollection method) summary_folder (CoREMOF.calculation.mof_collection.MofCollection property) SurfaceArea() (in module CoREMOF.calculation.Zeopp)

T

tolerance (CoREMOF.calculation.mof.MetalSite property) (CoREMOF.calculation.mof.MofStructure property)

topology() (in module CoREMOF.calculation.mof_features)

V

valence_e() (in module CoREMOF.mosaec)

Volume() (in module CoREMOF.calculation.mof_features)

W

worker() (in module CoREMOF.mosaec)

write_cif_file() (CoREMOF.calculation.mof.MetalSite method) write_results() (CoREMOF.calculation.mof.MofStructure method)

X

xyz2fomula() (in module CoREMOF.get_mofid)