PyXtal_FF
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PyXtal_FF
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A
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B
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C
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D
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E
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G
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I
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L
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M
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N
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O
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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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W
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Z
A
ACSF (class in pyxtal_ff.descriptors.ACSF)
add() (pyxtal_ff.utilities.Database method)
add_uarraytot (in module pyxtal_ff.descriptors.SO4)
addself_uarraytot (in module pyxtal_ff.descriptors.SO4)
alpha (pyxtal_ff.descriptors.SO3.SO3 attribute)
append() (pyxtal_ff.utilities.Database method)
B
build_neighbor_list() (pyxtal_ff.descriptors.SO3.SO3 method)
(pyxtal_ff.descriptors.SO4.SO4_Bispectrum method)
C
calculate() (pyxtal_ff.calculator.PyXtalFFCalculator method)
(pyxtal_ff.descriptors.ACSF.ACSF method)
(pyxtal_ff.descriptors.EAD.EAD method)
(pyxtal_ff.descriptors.SO3.SO3 method)
(pyxtal_ff.descriptors.SO4.SO4_Bispectrum method)
calculate_eamd() (in module pyxtal_ff.descriptors.EAD)
calculate_G2() (in module pyxtal_ff.descriptors.ACSF)
calculate_G2Prime() (in module pyxtal_ff.descriptors.ACSF)
calculate_G4() (in module pyxtal_ff.descriptors.ACSF)
calculate_G4Prime() (in module pyxtal_ff.descriptors.ACSF)
calculate_G5() (in module pyxtal_ff.descriptors.ACSF)
calculate_G5Prime() (in module pyxtal_ff.descriptors.ACSF)
calculate_loss() (pyxtal_ff.models.neuralnetwork.NeuralNetwork method)
calculate_properties() (pyxtal_ff.models.neuralnetwork.NeuralNetwork method)
(pyxtal_ff.models.polynomialregression.PR method)
clear_memory() (pyxtal_ff.descriptors.SO3.SO3 method)
(pyxtal_ff.descriptors.SO4.SO4_Bispectrum method)
close() (pyxtal_ff.models.neuralnetwork.Dataset method)
(pyxtal_ff.utilities.Database method)
collate_fn() (pyxtal_ff.models.neuralnetwork.NeuralNetwork method)
compute() (pyxtal_ff.utilities.Database method)
compute_bi (in module pyxtal_ff.descriptors.SO4)
compute_cs() (in module pyxtal_ff.descriptors.SO3)
compute_dbidrj (in module pyxtal_ff.descriptors.SO4)
compute_dcs() (in module pyxtal_ff.descriptors.SO3)
compute_descriptor() (in module pyxtal_ff.utilities)
compute_dsfac (in module pyxtal_ff.descriptors.SO4)
compute_duarray_recursive (in module pyxtal_ff.descriptors.SO4)
compute_sfac (in module pyxtal_ff.descriptors.SO4)
compute_uarray_polynomial (in module pyxtal_ff.descriptors.SO4)
compute_uarray_polynomial_wD (in module pyxtal_ff.descriptors.SO4)
compute_uarray_recursive (in module pyxtal_ff.descriptors.SO4)
compute_zi (in module pyxtal_ff.descriptors.SO4)
convert_to_ase_db() (in module pyxtal_ff.utilities)
Cosine (in module pyxtal_ff.descriptors.SO4)
Cosine() (in module pyxtal_ff.descriptors.SO3)
CosinePrime (in module pyxtal_ff.descriptors.SO4)
create_label() (in module pyxtal_ff.utilities)
create_type_set() (in module pyxtal_ff.descriptors.ACSF)
cutoff_function (pyxtal_ff.descriptors.SO3.SO3 attribute)
(pyxtal_ff.descriptors.SO4.SO4_Bispectrum attribute)
D
Database (class in pyxtal_ff.utilities)
Dataset (class in pyxtal_ff.models.neuralnetwork)
dcosijk_dRm() (in module pyxtal_ff.descriptors.ACSF)
derivative (pyxtal_ff.descriptors.SO3.SO3 attribute)
(pyxtal_ff.descriptors.SO4.SO4_Bispectrum attribute)
dij_dm_list() (in module pyxtal_ff.descriptors.EAD)
dRij_dRm_norm() (in module pyxtal_ff.descriptors.ACSF)
(in module pyxtal_ff.descriptors.EAD)
dRij_dRm_vector() (in module pyxtal_ff.descriptors.ACSF)
dRijk_dRm() (in module pyxtal_ff.descriptors.ACSF)
dudr (in module pyxtal_ff.descriptors.SO4)
dump_evaluate() (pyxtal_ff.models.neuralnetwork.NeuralNetwork method)
(pyxtal_ff.models.polynomialregression.PR method)
dump_formulas() (pyxtal_ff.models.neuralnetwork.NeuralNetwork method)
E
EAD (class in pyxtal_ff.descriptors.EAD)
elastic_properties() (in module pyxtal_ff.calculator)
evaluate() (pyxtal_ff.models.neuralnetwork.NeuralNetwork method)
(pyxtal_ff.models.polynomialregression.PR method)
Exponent (in module pyxtal_ff.descriptors.SO4)
Exponent() (in module pyxtal_ff.descriptors.SO3)
ExponentPrime (in module pyxtal_ff.descriptors.SO4)
G
g() (in module pyxtal_ff.descriptors.SO3)
GaussChebyshevQuadrature() (in module pyxtal_ff.descriptors.SO3)
get_bispectrum_components (in module pyxtal_ff.descriptors.SO4)
get_descriptors_parameters() (in module pyxtal_ff.utilities)
get_descriptors_range() (pyxtal_ff.models.neuralnetwork.NeuralNetwork method)
get_stress_group() (pyxtal_ff.models.neuralnetwork.NeuralNetwork method)
get_xyz() (in module pyxtal_ff.descriptors.EAD)
I
implemented_properties (pyxtal_ff.calculator.PyXtalFFCalculator attribute)
init_clebsch_gordan (in module pyxtal_ff.descriptors.SO4)
init_rootpqarray (in module pyxtal_ff.descriptors.SO4)
initialize_arrays() (pyxtal_ff.descriptors.SO3.SO3 method)
(pyxtal_ff.descriptors.SO4.SO4_Bispectrum method)
insert() (pyxtal_ff.utilities.Database method)
L
LinearRegression() (pyxtal_ff.models.polynomialregression.PR method)
lmax (pyxtal_ff.descriptors.SO3.SO3 attribute)
(pyxtal_ff.descriptors.SO4.SO4_Bispectrum attribute)
load_checkpoint() (pyxtal_ff.models.neuralnetwork.NeuralNetwork method)
(pyxtal_ff.models.polynomialregression.PR method)
load_from_dict() (pyxtal_ff.descriptors.ACSF.ACSF method)
(pyxtal_ff.descriptors.EAD.EAD method)
(pyxtal_ff.descriptors.SO3.SO3 method)
(pyxtal_ff.descriptors.SO4.SO4_Bispectrum method)
M
mean_absolute_error() (pyxtal_ff.models.neuralnetwork.NeuralNetwork method)
(pyxtal_ff.models.polynomialregression.PR method)
mean_squared_error() (pyxtal_ff.models.neuralnetwork.NeuralNetwork method)
(pyxtal_ff.models.polynomialregression.PR method)
N
NeuralNetwork (class in pyxtal_ff.models.neuralnetwork)
nmax (pyxtal_ff.descriptors.SO3.SO3 attribute)
nolabel (pyxtal_ff.calculator.PyXtalFFCalculator attribute)
normalize() (pyxtal_ff.models.neuralnetwork.NeuralNetwork method)
normalize_U (pyxtal_ff.descriptors.SO4.SO4_Bispectrum attribute)
O
optimize() (in module pyxtal_ff.calculator)
P
parse_ase_db() (in module pyxtal_ff.utilities)
parse_dat() (in module pyxtal_ff.utilities)
parse_descriptors() (pyxtal_ff.models.polynomialregression.PR method)
parse_features() (pyxtal_ff.models.polynomialregression.PR method)
parse_json() (in module pyxtal_ff.utilities)
parse_OUTCAR_comp() (in module pyxtal_ff.utilities)
parse_traj() (in module pyxtal_ff.utilities)
parse_xyz() (in module pyxtal_ff.utilities)
phi() (in module pyxtal_ff.descriptors.SO3)
plot_hist() (pyxtal_ff.models.neuralnetwork.NeuralNetwork method)
Poly1 (in module pyxtal_ff.descriptors.SO4)
Poly1() (in module pyxtal_ff.descriptors.SO3)
Poly1Prime (in module pyxtal_ff.descriptors.SO4)
Poly2 (in module pyxtal_ff.descriptors.SO4)
Poly2() (in module pyxtal_ff.descriptors.SO3)
Poly2Prime (in module pyxtal_ff.descriptors.SO4)
Poly3 (in module pyxtal_ff.descriptors.SO4)
Poly3() (in module pyxtal_ff.descriptors.SO3)
Poly3Prime (in module pyxtal_ff.descriptors.SO4)
Poly4 (in module pyxtal_ff.descriptors.SO4)
Poly4() (in module pyxtal_ff.descriptors.SO3)
Poly4Prime (in module pyxtal_ff.descriptors.SO4)
PR (class in pyxtal_ff.models.polynomialregression)
preprocess() (pyxtal_ff.models.neuralnetwork.NeuralNetwork method)
print_all() (pyxtal_ff.calculator.PyXtalFFCalculator method)
print_energy() (pyxtal_ff.calculator.PyXtalFFCalculator method)
print_forces() (pyxtal_ff.calculator.PyXtalFFCalculator method)
print_stresses() (pyxtal_ff.calculator.PyXtalFFCalculator method)
pyxtal_ff.calculator (module)
pyxtal_ff.descriptors (module)
pyxtal_ff.descriptors.ACSF (module)
pyxtal_ff.descriptors.EAD (module)
pyxtal_ff.descriptors.SO3 (module)
pyxtal_ff.descriptors.SO4 (module)
pyxtal_ff.models (module)
pyxtal_ff.models.neuralnetwork (module)
pyxtal_ff.models.polynomialregression (module)
pyxtal_ff.utilities (module)
PyXtalFFCalculator (class in pyxtal_ff.calculator)
R
r2_score() (pyxtal_ff.models.neuralnetwork.NeuralNetwork method)
(pyxtal_ff.models.polynomialregression.PR method)
rcut (pyxtal_ff.descriptors.SO3.SO3 attribute)
(pyxtal_ff.descriptors.SO4.SO4_Bispectrum attribute)
S
save_checkpoint() (pyxtal_ff.models.neuralnetwork.NeuralNetwork method)
(pyxtal_ff.models.polynomialregression.PR method)
save_dict() (pyxtal_ff.descriptors.ACSF.ACSF method)
(pyxtal_ff.descriptors.EAD.EAD method)
(pyxtal_ff.descriptors.SO3.SO3 method)
(pyxtal_ff.descriptors.SO4.SO4_Bispectrum method)
save_weights_to_txt() (pyxtal_ff.models.neuralnetwork.NeuralNetwork method)
(pyxtal_ff.models.polynomialregression.PR method)
select_rows() (in module pyxtal_ff.descriptors.ACSF)
SO3 (class in pyxtal_ff.descriptors.SO3)
SO4_Bispectrum (class in pyxtal_ff.descriptors.SO4)
store() (pyxtal_ff.utilities.Database method)
stress (pyxtal_ff.descriptors.SO3.SO3 attribute)
(pyxtal_ff.descriptors.SO4.SO4_Bispectrum attribute)
T
Tanh (in module pyxtal_ff.descriptors.SO4)
Tanh() (in module pyxtal_ff.descriptors.SO3)
TanhPrime (in module pyxtal_ff.descriptors.SO4)
to_array() (in module pyxtal_ff.descriptors.ACSF)
train() (pyxtal_ff.models.neuralnetwork.NeuralNetwork method)
(pyxtal_ff.models.polynomialregression.PR method)
U
U (in module pyxtal_ff.descriptors.SO4)
U_wD (in module pyxtal_ff.descriptors.SO4)
Unity() (in module pyxtal_ff.descriptors.SO3)
W
W() (in module pyxtal_ff.descriptors.SO3)
Z
zero_1d (in module pyxtal_ff.descriptors.SO4)
zero_2d (in module pyxtal_ff.descriptors.SO4)
zero_3d (in module pyxtal_ff.descriptors.SO4)
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