SchNetPack
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Installation
Training your first models
User guide
Overview
Configuration and CLI
Running MD simulations with the CLI
Tutorials
Preparing and loading your data
Training a neural network on QM9
Training a model on forces and energies
Molecular dynamics in SchNetPack
Force Fields for Materials
How-To
Batch-wise Structure Relaxation
LAMMPS Interface
Reference
schnetpack
schnetpack.atomistic
schnetpack.data
schnetpack.datasets
schnetpack.task
schnetpack.model
schnetpack.representation
schnetpack.nn
schnetpack.train
schnetpack.transform
schnetpack.md
SchNetPack
Index
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Index
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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F
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G
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H
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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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Q
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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
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Y
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Z
A
AddOffsets (class in transform)
ANI1 (class in datasets)
ASEAtomsData (class in data)
ASENeighborList (class in transform)
AtomisticModel (class in model)
AtomisticTask (class in task)
AtomsDataFormat (class in data)
AtomsDataModule (class in data)
AtomsLoader (class in data)
Atomwise (class in atomistic)
B
BarostatHook (class in md.simulation_hooks)
BaseAtomsData (class in data)
BasicTensorboardLogger (class in md.simulation_hooks)
BerendsenThermostat (class in md.simulation_hooks)
BesselRBF (class in nn)
build_gated_equivariant_mlp() (in module nn)
build_mlp() (in module nn)
C
CachedNeighborList (class in transform)
calculate_stats() (in module data)
CastMap (class in transform)
CastTo32 (class in transform)
CastTo64 (class in transform)
cell (in module properties)
Checkpoint (class in md.simulation_hooks)
CollectAtomTriples (class in transform)
convert_units() (in module units)
CosineCutoff (class in nn)
CountNeighbors (class in transform)
create_dataset() (in module data)
D
DataStream (class in md.simulation_hooks)
Dense (class in nn)
DipoleMoment (class in atomistic)
E
EnsembleCalculator (class in md.calculators)
F
FileLogger (class in md.simulation_hooks)
FilterNeighbors (class in transform)
Forces (class in atomistic)
G
GatedEquivariantBlock (class in nn)
GaussianRBF (class in nn)
GaussianRBFCentered (class in nn)
GLEMatrixParser (class in md.utils.thermostat_utils)
GLEThermostat (class in md.simulation_hooks)
H
HDF5Loader (class in md.data)
I
idx_i (in module properties)
idx_j (in module properties)
idx_m (in module properties)
Initializer (class in md.initial_conditions)
Integrator (class in md.integrators)
IRSpectrum (class in md.data)
ISO17 (class in datasets)
L
LangevinThermostat (class in md.simulation_hooks)
LJCalculator (class in md.calculators)
load_dataset() (in module data)
load_gle_matrices() (in module md.utils.thermostat_utils)
M
MaterialsProject (class in datasets)
MatScipyNeighborList (class in transform)
MaxwellBoltzmannInit (class in md.initial_conditions)
MD17 (class in datasets)
MDCalculator (class in md.calculators)
ModelCheckpoint (class in train)
ModelOutput (class in task)
module
transform
MoleculeStream (class in md.simulation_hooks)
MollifierCutoff (class in nn)
N
n_atoms (in module properties)
NeighborListMD (class in md.neighborlist_md)
NeuralNetworkPotential (class in model)
NHCBarostatAnisotropic (class in md.simulation_hooks)
NHCBarostatIsotropic (class in md.simulation_hooks)
NHCRingPolymerThermostat (class in md.simulation_hooks)
NHCThermostat (class in md.simulation_hooks)
NormalModeTransformer (class in md.utils)
NPTRingPolymer (class in md.integrators)
NPTVelocityVerlet (class in md.integrators)
NumberOfAtomsCriterion (class in data)
O
OrcaCalculator (class in md.calculators)
OrcaFormatter (class in md.parsers)
OrcaHessianFileParser (class in md.parsers)
OrcaMainFileParser (class in md.parsers)
OrcaOutputParser (class in md.parsers)
OrcaParser (class in md.parsers)
OrcaPropertyParser (class in md.parsers)
OrganicMaterialsDatabase (class in datasets)
P
PaiNN (class in representation)
pbc (in module properties)
PIGLETThermostat (class in md.simulation_hooks)
PILEBarostat (class in md.simulation_hooks)
PILEGlobalThermostat (class in md.simulation_hooks)
PILELocalThermostat (class in md.simulation_hooks)
Polarizability (class in atomistic)
PowerSpectrum (class in md.data)
PredictionWriter (class in train)
PropertyCriterion (class in data)
PropertyStream (class in md.simulation_hooks)
Q
QM9 (class in datasets)
QMCalculator (class in md.calculators)
R
R (in module properties)
RamanSpectrum (class in md.data)
RealSphericalHarmonics (class in nn)
ReduceLROnPlateau (class in train)
RemoveCOMMotion (class in md.simulation_hooks)
RemoveOffsets (class in transform)
replicate_module() (in module nn)
resolve_format() (in module data)
Rij (in module properties)
RingPolymer (class in md.integrators)
RPMDGLEThermostat (class in md.simulation_hooks)
S
scatter_add() (in module nn)
SchNet (class in representation)
SchNetPackCalculator (class in md.calculators)
SchNetPackEnsembleCalculator (class in md.calculators)
shifted_softplus() (in module nn)
SimulationHook (class in md.simulation_hooks)
Simulator (class in md)
SO3Convolution (class in nn)
SO3GatedNonlinearity (class in nn)
SO3ParametricGatedNonlinearity (class in nn)
SO3TensorProduct (class in nn)
StableSinhDiv (class in md.utils.thermostat_utils)
StratifiedSampler (class in data)
SubtractCenterOfGeometry (class in transform)
SubtractCenterOfMass (class in transform)
System (class in md)
T
TensorBoardLogger (class in md.simulation_hooks)
ThermostatHook (class in md.simulation_hooks)
TorchNeighborList (class in transform)
transform
module
Transform (class in transform)
TRPMDThermostat (class in md.simulation_hooks)
U
UniformInit (class in md.initial_conditions)
UnsupervisedModelOutput (class in task)
V
VelocityVerlet (class in md.integrators)
VibrationalSpectrum (class in md.data)
W
WrapPositions (class in transform)
Y
YSWeights (class in md.utils.thermostat_utils)
Z
Z (in module properties)
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