AGAT
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AGAT
Docs
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Index
Index
_
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A
|
B
|
C
|
D
|
E
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F
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G
|
H
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I
|
L
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M
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P
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R
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S
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T
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U
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V
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W
_
__call__() (Collater method)
(ExtractVaspFiles method)
__getitem__() (LoadDataset method)
__init__() (AddAtoms method)
(AgatCalculator method)
(BuildDatabase method)
(Collater method)
(CrystalGraph method)
(EarlyStopping method)
(ExtractVaspFiles method)
(Fit method)
(HtDftAds method)
(Layer method)
(LoadDataset method)
(PotentialModel method)
(ReadGraphs method)
__len__() (LoadDataset method)
_support_sites (AddAtoms property)
A
AddAtoms (built-in class)
ads_aimd() (HtDftAds method)
ads_opt() (HtDftAds method)
adsorbate_poscar (built-in variable)
,
[1]
AgatCalculator (built-in class)
all_elements (built-in variable)
B
best_score (EarlyStopping property)
build() (BuildDatabase method)
BuildDatabase (built-in class)
built-in function
concat_graphs()
config_parser()
file_exit()
,
[1]
find_adsorption_site()
generate_file_name()
get_ase_atom_from_formula()
get_ase_atom_from_formula_template()
get_atomic_feature_onehot()
get_atomic_features()
get_concentration_from_ase_formula()
get_v_per_atom()
HtAds.__init__()
HtAds.ads_calc()
HtAds.geo_opt()
HtAds.run()
increase_vacuum()
load_graph_build_method()
load_model()
load_state_dict()
modify_INCAR()
PearsonR()
perturb_positions()
run_vasp()
save_model()
save_state_dict()
scale_atoms()
volcano_2e()
volcano_plot()
bulk_aimd() (HtDftAds method)
bulk_opt() (HtDftAds method)
C
calculate() (AgatCalculator method)
cartesian2fractional() (AddAtoms method)
Collater (built-in class)
concat_graphs()
built-in function
config_parser()
built-in function
counter (EarlyStopping property)
CrystalGraph (built-in class)
D
default_parameters (AgatCalculator attribute)
div() (PotentialModel method)
,
[1]
E
early_stop (EarlyStopping property)
EarlyStopping (built-in class)
elements (built-in variable)
Elements_used (built-in variable)
ExtractVaspFiles (built-in class)
F
file_exit()
built-in function
,
[1]
FileExit (built-in class)
find_adsorption_site()
built-in function
Fit (built-in class)
fit() (Fit method)
forward() (Layer method)
(PotentialModel method)
fractional2cartesian() (AddAtoms method)
G
generate_file_name()
built-in function
get_1NN_cutoff() (AddAtoms method)
get_1NN_of_top_layer() (AddAtoms method)
get_1NN_pairs_ase_distance() (CrystalGraph method)
get_1NN_pairs_distance() (CrystalGraph method)
get_1NN_pairs_voronoi() (CrystalGraph method)
get_adsorbate_bool() (CrystalGraph method)
get_ase_atom_from_formula()
built-in function
get_ase_atom_from_formula_template()
built-in function
get_atomic_diameter_for_slab() (AddAtoms method)
get_atomic_feature_onehot()
built-in function
get_atomic_features()
built-in function
get_bridge_sites() (AddAtoms method)
get_concentration_from_ase_formula()
built-in function
get_crystal() (CrystalGraph method)
get_disigma_sites() (AddAtoms method)
get_graph() (CrystalGraph method)
get_graph_from_ase() (CrystalGraph method)
get_graph_from_pymatgen() (CrystalGraph method)
get_head_mechanism() (PotentialModel method)
get_hollow_sites() (AddAtoms method)
get_ndata() (CrystalGraph method)
get_ontop_sites() (AddAtoms method)
get_v_per_atom()
built-in function
H
HtAds (built-in class)
HtAds.__init__()
built-in function
HtAds.ads_calc()
built-in function
HtAds.geo_opt()
built-in function
HtAds.run()
built-in function
HtDftAds (built-in class)
I
implemented_properties (AgatCalculator attribute)
incar_tag (built-in variable)
increase_vacuum()
built-in function
L
Layer (built-in class)
load_graph_build_method()
built-in function
load_graph_build_scheme() (AgatCalculator method)
load_model()
built-in function
load_state_dict()
built-in function
LoadDataset (built-in class)
M
model (EarlyStopping property)
modify_INCAR()
built-in function
mul() (PotentialModel method)
P
patience (EarlyStopping property)
PearsonR()
built-in function
perturb_positions()
built-in function
PotentialModel (built-in class)
R
read_all_graphs() (ReadGraphs method)
read_batch_graphs() (ReadGraphs method)
read_oszicar() (ExtractVaspFiles method)
ReadGraphs (built-in class)
root_dir (HtDftAds property)
run() (HtDftAds method)
run_vasp()
built-in function
S
save_model()
built-in function
save_model() (EarlyStopping method)
save_state_dict()
built-in function
scale_atoms()
built-in function
selected_elements (built-in variable)
shift_fcoords() (AddAtoms method)
split_output() (ExtractVaspFiles method)
step() (EarlyStopping method)
surf_opt() (HtDftAds method)
surface_aimd() (HtDftAds method)
T
TrainValTestSplit (built-in class)
U
update (EarlyStopping property)
V
volcano_2e()
built-in function
volcano_plot()
built-in function
W
write_file_with_adsorption_sites() (AddAtoms method)