MOF-Adsorbate-Initializer
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MOF-Adsorbate-Initializer
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C
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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)
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