MLatom
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Overview
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Examples
Manual for CL
Overview
Manual for API
Overview
Data
Models
Simulations
MLatom
Index
Index
_
|
A
|
C
|
D
|
E
|
F
|
G
|
H
|
I
|
K
|
L
|
M
|
N
|
O
|
P
|
R
|
S
|
T
|
W
|
X
_
__call__() (mlatom.data.h5md method)
A
add_atom_from_xyz_string() (mlatom.data.molecule method)
add_scalar_properties() (mlatom.data.molecular_database method)
add_scalar_properties_from_file() (mlatom.data.molecular_database method)
add_scalar_property() (mlatom.data.molecule method)
add_xyz_derivative_properties() (mlatom.data.molecular_database method)
add_xyz_derivative_properties_from_file() (mlatom.data.molecular_database method)
add_xyz_derivative_property() (mlatom.data.molecule method)
add_xyz_vectorial_properties() (mlatom.data.molecular_database method)
add_xyz_vectorial_properties_from_file() (mlatom.data.molecular_database method)
add_xyz_vectorial_property() (mlatom.data.molecule method)
aiqm1 (class in mlatom.aiqm1)
ani (class in mlatom.interfaces.torchani_interface)
ani() (in module mlatom.models)
ani_methods (class in mlatom.interfaces.torchani_interface)
append() (mlatom.data.molecular_database method)
atom (class in mlatom.data)
atomic_numbers (mlatom.data.molecular_database property)
(mlatom.data.molecule property)
C
charge (mlatom.data.molecule attribute)
charges (mlatom.data.molecular_database property)
close() (mlatom.data.h5md method)
copy() (mlatom.data.atom method)
(mlatom.data.molecular_database method)
(mlatom.data.molecule method)
D
dftd4_methods (class in mlatom.interfaces.dftd4_interface)
dpmd (class in mlatom.interfaces.dpmd_interface)
dpmd() (in module mlatom.models)
dump() (mlatom.data.molecular_database method)
(mlatom.data.molecular_trajectory method)
(mlatom.data.molecule method)
(mlatom.models.model_tree_node method)
E
element_symbols (mlatom.data.molecular_database property)
(mlatom.data.molecule property)
export() (mlatom.data.h5md method)
F
fix_layers() (mlatom.interfaces.torchani_interface.ani method)
freq (class in mlatom.simulations)
from_numpy() (mlatom.data.molecular_database class method)
(mlatom.data.molecule class method)
from_smiles_file() (mlatom.data.molecular_database class method)
from_smiles_string() (mlatom.data.molecular_database class method)
(mlatom.data.molecule class method)
from_xyz_file() (mlatom.data.molecular_database class method)
(mlatom.data.molecule class method)
from_xyz_string() (mlatom.data.molecular_database class method)
(mlatom.data.molecule class method)
G
gap (class in mlatom.interfaces.gap_interface)
gap() (in module mlatom.models)
gaussian_methods (class in mlatom.interfaces.gaussian_interface)
generate_initial_conditions() (in module mlatom.initial_conditions)
get_properties() (mlatom.data.molecular_database method)
get_xyz_derivative_properties() (mlatom.data.molecular_database method)
get_xyz_string() (mlatom.data.molecular_database method)
(mlatom.data.molecular_trajectory method)
(mlatom.data.molecule method)
get_xyz_vectorial_properties() (mlatom.data.molecular_database method)
H
h5 (mlatom.data.h5md attribute)
h5md (class in mlatom.data)
I
id (mlatom.data.molecule attribute)
ids (mlatom.data.molecular_database property)
K
kinetic_energy (mlatom.data.molecule property)
L
load() (mlatom.data.molecular_database class method)
(mlatom.data.molecular_trajectory method)
(mlatom.data.molecule method)
(mlatom.interfaces.torchani_interface.ani method)
load_ani_model() (mlatom.interfaces.torchani_interface.ani method)
M
md (class in mlatom.md)
md.Andersen_thermostat (class in mlatom.md)
md.Nose_Hoover_thermostat (class in mlatom.md)
methods (class in mlatom.models)
mlatom.aiqm1
module
mlatom.data
module
mlatom.initial_conditions
module
mlatom.interfaces
module
mlatom.interfaces.dftd4_interface
module
mlatom.interfaces.dpmd_interface
module
mlatom.interfaces.gap_interface
module
mlatom.interfaces.gaussian_interface
module
mlatom.interfaces.mndo_interface
module
mlatom.interfaces.physnet_interface
module
mlatom.interfaces.pyscf_interface
module
mlatom.interfaces.sgdml_interface
module
mlatom.interfaces.sparrow_interface
module
mlatom.interfaces.torchani_interface
module
mlatom.interfaces.xtb_interface
module
mlatom.md
module
mlatom.models
module
,
[1]
,
[2]
mlatom.simulations
module
mndo_methods (class in mlatom.interfaces.mndo_interface)
model_tree_node (class in mlatom.models)
module
mlatom.aiqm1
mlatom.data
mlatom.initial_conditions
mlatom.interfaces
mlatom.interfaces.dftd4_interface
mlatom.interfaces.dpmd_interface
mlatom.interfaces.gap_interface
mlatom.interfaces.gaussian_interface
mlatom.interfaces.mndo_interface
mlatom.interfaces.physnet_interface
mlatom.interfaces.pyscf_interface
mlatom.interfaces.sgdml_interface
mlatom.interfaces.sparrow_interface
mlatom.interfaces.torchani_interface
mlatom.interfaces.xtb_interface
mlatom.md
mlatom.models
,
[1]
,
[2]
mlatom.simulations
molecular_database (class in mlatom.data)
molecular_trajectory (class in mlatom.data)
molecule (class in mlatom.data)
multiplicities (mlatom.data.molecular_database property)
multiplicity (mlatom.data.molecule attribute)
N
NN_initialize() (mlatom.interfaces.torchani_interface.ani method)
nthreads (mlatom.models.methods property)
nuclear_masses (mlatom.data.molecular_database property)
O
optimize_geometry (class in mlatom.simulations)
P
physnet (class in mlatom.interfaces.physnet_interface)
physnet() (in module mlatom.models)
predict() (mlatom.aiqm1.aiqm1 method)
(mlatom.interfaces.dftd4_interface.dftd4_methods method)
(mlatom.interfaces.dpmd_interface.dpmd method)
(mlatom.interfaces.gap_interface.gap method)
(mlatom.interfaces.gaussian_interface.gaussian_methods method)
(mlatom.interfaces.mndo_interface.mndo_methods method)
(mlatom.interfaces.physnet_interface.physnet method)
(mlatom.interfaces.pyscf_interface.pyscf_methods method)
(mlatom.interfaces.sgdml_interface.sgdml method)
(mlatom.interfaces.sparrow_interface.sparrow_methods method)
(mlatom.interfaces.torchani_interface.ani method)
(mlatom.interfaces.torchani_interface.ani_methods method)
(mlatom.interfaces.xtb_interface.xtb_methods method)
(mlatom.models.methods method)
(mlatom.models.model_tree_node method)
pyscf_methods (class in mlatom.interfaces.pyscf_interface)
R
read_from_numpy() (mlatom.data.molecular_database method)
(mlatom.data.molecule method)
read_from_smiles_file() (mlatom.data.molecular_database method)
read_from_smiles_string() (mlatom.data.molecular_database method)
(mlatom.data.molecule method)
read_from_xyz_file() (mlatom.data.molecular_database method)
(mlatom.data.molecule method)
read_from_xyz_string() (mlatom.data.molecular_database method)
(mlatom.data.molecule method)
S
save() (mlatom.interfaces.torchani_interface.ani method)
set_properties() (mlatom.data.molecular_database method)
sgdml (class in mlatom.interfaces.sgdml_interface)
sgdml() (in module mlatom.models)
smiles (mlatom.data.molecular_database property)
(mlatom.data.molecule property)
sparrow_methods (class in mlatom.interfaces.sparrow_interface)
T
thermochemistry (class in mlatom.simulations)
train() (mlatom.interfaces.dpmd_interface.dpmd method)
(mlatom.interfaces.gap_interface.gap method)
(mlatom.interfaces.physnet_interface.physnet method)
(mlatom.interfaces.sgdml_interface.sgdml method)
(mlatom.interfaces.torchani_interface.ani method)
W
write() (mlatom.data.h5md method)
write_file_energy_gradients() (mlatom.data.molecular_database method)
write_file_with_hessian() (mlatom.data.molecular_database method)
write_file_with_properties() (mlatom.data.molecular_database method)
write_file_with_smiles() (mlatom.data.molecular_database method)
write_file_with_xyz_coordinates() (mlatom.data.molecular_database method)
(mlatom.data.molecule method)
write_file_with_xyz_derivative_properties() (mlatom.data.molecular_database method)
write_file_with_xyz_vectorial_properties() (mlatom.data.molecular_database method)
X
xtb_methods (class in mlatom.interfaces.xtb_interface)
xyz_coordinates (mlatom.data.molecular_database property)
(mlatom.data.molecule property)