Smact
latest
Introduction
Getting Started
Examples
smact Python package
Smact
Index
Edit on GitHub
Index
A
|
B
|
C
|
D
|
E
|
F
|
G
|
H
|
I
|
L
|
M
|
N
|
O
|
P
|
R
|
S
|
U
|
W
|
Z
A
add_mp_icsd() (smact.structure_prediction.database.StructureDB method)
add_struct() (smact.structure_prediction.database.StructureDB method)
add_structs() (smact.structure_prediction.database.StructureDB method)
add_table() (smact.structure_prediction.database.StructureDB method)
are_eq() (in module smact)
as_poscar() (smact.structure_prediction.structure.SmactStructure method)
average_ionic_radius (smact.Species attribute)
average_shannon_radius (smact.Species attribute)
B
b10() (in module smact.lattice_parameters)
b2() (in module smact.lattice_parameters)
band_gap_Harrison() (in module smact.properties)
basis_sites (smact.lattice.Lattice attribute)
bcc() (in module smact.lattice_parameters)
bct() (in module smact.lattice_parameters)
build_sub_lattice() (in module smact.distorter)
C
CationMutator (class in smact.structure_prediction.mutation)
complete_cond_probs() (smact.structure_prediction.mutation.CationMutator method)
complete_pair_corrs() (smact.structure_prediction.mutation.CationMutator method)
complete_sub_probs() (smact.structure_prediction.mutation.CationMutator method)
composition() (smact.structure_prediction.structure.SmactStructure method)
compound_electroneg() (in module smact.properties)
compound_probability() (smact.oxidation_states.Oxidation_state_probability_finder method)
cond_sub_prob() (smact.structure_prediction.mutation.CationMutator method)
cond_sub_probs() (smact.structure_prediction.mutation.CationMutator method)
conn (smact.structure_prediction.database.StructureDB attribute)
convert_next_gen_mprest_data() (in module smact.structure_prediction.utilities)
coord_envs (smact.Element attribute)
coordination (smact.Species attribute)
covalent_radius (smact.Element attribute)
crustal_abundance (smact.Element attribute)
cubic_perovskite() (in module smact.builder)
(in module smact.lattice_parameters)
cur (smact.structure_prediction.database.StructureDB attribute)
D
db (smact.structure_prediction.database.StructureDB attribute)
diamond() (in module smact.lattice_parameters)
dipol (smact.Element attribute)
E
e_affinity (smact.Element attribute)
(smact.Species attribute)
eig (smact.Element attribute)
(smact.Species attribute)
eig_s (smact.Element attribute)
Element (class in smact)
element_dictionary() (in module smact)
eneg_mulliken() (in module smact.properties)
eneg_states_test() (in module smact.screening)
eneg_states_test_alternate() (in module smact.screening)
eneg_states_test_threshold() (in module smact.screening)
F
fcc() (in module smact.lattice_parameters)
float_or_None() (in module smact.data_loader)
from_file() (smact.structure_prediction.structure.SmactStructure static method)
from_json() (smact.structure_prediction.mutation.CationMutator static method)
from_mp() (smact.structure_prediction.structure.SmactStructure static method)
from_poscar() (smact.structure_prediction.structure.SmactStructure static method)
from_py_struct() (smact.structure_prediction.structure.SmactStructure static method)
G
gen_lambda() (smact.structure_prediction.probability_models.SubstitutionModel method)
get_included_species() (smact.oxidation_states.Oxidation_state_probability_finder method)
get_inequivalent_sites() (in module smact.distorter)
get_lambda() (smact.structure_prediction.mutation.CationMutator method)
get_lambdas() (smact.structure_prediction.mutation.CationMutator method)
get_sg() (in module smact.distorter)
get_sign() (in module smact.structure_prediction.utilities)
get_spec_strs() (smact.structure_prediction.structure.SmactStructure method)
get_structs() (smact.structure_prediction.database.StructureDB method)
get_with_species() (smact.structure_prediction.database.StructureDB method)
H
has_species() (smact.structure_prediction.structure.SmactStructure method)
hcp() (in module smact.lattice_parameters)
HHI_p (smact.Element attribute)
HHI_r (smact.Element attribute)
I
ionic_radius (smact.Species attribute)
ionpot (smact.Element attribute)
(smact.Species attribute)
L
Lattice (class in smact.lattice)
lattice_mat (smact.structure_prediction.structure.SmactStructure attribute)
lattice_param (smact.structure_prediction.structure.SmactStructure attribute)
lattice_vector_calc() (smact.lattice.Lattice method)
lattices_are_same() (in module smact)
lookup_element_data() (in module smact.data_loader)
lookup_element_hhis() (in module smact.data_loader)
lookup_element_oxidation_states() (in module smact.data_loader)
lookup_element_oxidation_states_custom() (in module smact.data_loader)
lookup_element_oxidation_states_icsd() (in module smact.data_loader)
lookup_element_oxidation_states_sp() (in module smact.data_loader)
lookup_element_oxidation_states_wiki() (in module smact.data_loader)
lookup_element_shannon_radius_data() (in module smact.data_loader)
lookup_element_shannon_radius_data_extendedML() (in module smact.data_loader)
lookup_element_sse2015_data() (in module smact.data_loader)
lookup_element_sse_data() (in module smact.data_loader)
lookup_element_sse_pauling_data() (in module smact.data_loader)
M
make_substitution() (in module smact.distorter)
mass (smact.Element attribute)
ml_rep_generator() (in module smact.screening)
module
smact
smact.builder
smact.data_loader
smact.distorter
smact.lattice
smact.lattice_parameters
smact.oxidation_states
smact.properties
smact.screening
smact.structure_prediction.database
smact.structure_prediction.mutation
smact.structure_prediction.prediction
smact.structure_prediction.probability_models
smact.structure_prediction.structure
smact.structure_prediction.utilities
N
name (smact.Element attribute)
(smact.Species attribute)
nary_predict_structs() (smact.structure_prediction.prediction.StructurePredictor method)
neutral_ratios() (in module smact)
neutral_ratios_iter() (in module smact)
number (smact.Element attribute)
O
ordered_elements() (in module smact)
oxidation (smact.Species attribute)
Oxidation_state_probability_finder (class in smact.oxidation_states)
oxidation_states (smact.Element attribute)
(smact.lattice.Site attribute)
oxidation_states_custom (smact.Element attribute)
oxidation_states_icsd (smact.Element attribute)
oxidation_states_sp (smact.Element attribute)
oxidation_states_wiki (smact.Element attribute)
P
pair_corr() (smact.structure_prediction.mutation.CationMutator method)
pair_probability() (smact.oxidation_states.Oxidation_state_probability_finder method)
parse_mprest() (in module smact.structure_prediction.database)
parse_spec() (in module smact.structure_prediction.utilities)
pauling_eneg (smact.Element attribute)
(smact.Species attribute)
pauling_test() (in module smact.screening)
pauling_test_old() (in module smact.screening)
position (smact.lattice.Site attribute)
predict_structs() (smact.structure_prediction.prediction.StructurePredictor method)
R
RadiusModel (class in smact.structure_prediction.probability_models)
rocksalt() (in module smact.lattice_parameters)
S
same_spec_cond_probs() (smact.structure_prediction.mutation.CationMutator method)
same_spec_probs() (smact.structure_prediction.mutation.CationMutator method)
set_warnings() (in module smact.data_loader)
shannon_radius (smact.Species attribute)
Site (class in smact.lattice)
sites (smact.structure_prediction.structure.SmactStructure attribute)
smact
module
smact.builder
module
smact.data_loader
module
smact.distorter
module
smact.lattice
module
smact.lattice_parameters
module
smact.oxidation_states
module
smact.properties
module
smact.screening
module
smact.structure_prediction.database
module
smact.structure_prediction.mutation
module
smact.structure_prediction.prediction
module
smact.structure_prediction.probability_models
module
smact.structure_prediction.structure
module
smact.structure_prediction.utilities
module
smact_filter() (in module smact.screening)
SmactStructure (class in smact.structure_prediction.structure)
space_group (smact.lattice.Lattice attribute)
Species (class in smact)
species (smact.structure_prediction.structure.SmactStructure attribute)
SSE (smact.Element attribute)
SSEPauling (smact.Element attribute)
structurbericht (smact.lattice.Lattice attribute)
StructureDB (class in smact.structure_prediction.database)
StructurePredictor (class in smact.structure_prediction.prediction)
stuffed_wurtzite() (in module smact.lattice_parameters)
sub_prob() (smact.structure_prediction.mutation.CationMutator method)
(smact.structure_prediction.probability_models.RadiusModel method)
(smact.structure_prediction.probability_models.SubstitutionModel method)
sub_probs() (smact.structure_prediction.mutation.CationMutator method)
SubstitutionModel (class in smact.structure_prediction.probability_models)
symbol (smact.Element attribute)
(smact.Species attribute)
U
unary_substitute() (smact.structure_prediction.mutation.CationMutator method)
unparse_spec() (in module smact.structure_prediction.utilities)
W
wurtzite() (in module smact.builder)
(in module smact.lattice_parameters)
Z
zincblende() (in module smact.lattice_parameters)
Read the Docs
v: latest
Versions
latest
stable
oxidation-states-docs
dopant-prediction-docs
documentation_update
Downloads
On Read the Docs
Project Home
Builds