Index

A

add_CH4_SS() (in module mai.species_rules) add_diatomic() (in module mai.species_rules) add_monoatomic() (in module mai.species_rules)

add_triatomic() (in module mai.species_rules) ads_pos_optimizer (class in mai.ads_sites) adsorbate_constructor (class in mai.adsorbate_constructor)

C

check_and_write() (mai.ads_sites.ads_pos_optimizer method)

construct_mof() (mai.ads_sites.ads_pos_optimizer method) cube_to_xyzE() (in module mai.grid_handler)

G

get_adsorbate() (mai.adsorbate_constructor.adsorbate_constructor method) get_adsorbate_grid() (mai.adsorbate_constructor.adsorbate_constructor method) get_ase_NN_idx() (in module mai.oms_handler) get_ase_oms_idx() (in module mai.oms_handler) get_best_grid_pos() (in module mai.grid_handler) get_bi_ads_pos() (mai.ads_sites.ads_pos_optimizer method) get_dist_planar() (mai.ads_sites.ads_pos_optimizer method) get_new_atoms() (mai.ads_sites.ads_pos_optimizer method) get_new_atoms_grid() (mai.ads_sites.ads_pos_optimizer method)

get_NNs() (mai.ads_sites.ads_pos_optimizer method) get_NNs_pm() (in module mai.NN_algos) get_nonplanar_ads_pos() (mai.ads_sites.ads_pos_optimizer method) get_omd_data() (in module mai.oms_handler) get_opt_ads_pos() (mai.ads_sites.ads_pos_optimizer method) get_planar_ads_pos() (mai.ads_sites.ads_pos_optimizer method) get_refcode() (in module mai.tools) get_tri_ads_pos() (mai.ads_sites.ads_pos_optimizer method) grid_within_cutoff() (in module mai.grid_handler)

M

mai.ads_sites (module) mai.adsorbate_constructor (module) mai.grid_handler (module) mai.NN_algos (module)

mai.oms_handler (module) mai.regression (module) mai.species_rules (module) mai.tools (module)

O

OLS_fit() (in module mai.regression)

R

read_grid() (in module mai.grid_handler)

S

string_to_formula() (in module mai.tools)

T

TLS_fit() (in module mai.regression)