Index

_

__init__() (loss.PhaseLossMSE method) (spainn.loss.PhaseLossMAE method) (spainn.loss.PhysPhaseLoss method)

A

add_smooth_nacs() (asetools.convert_db.ConvertDB method) (asetools.generate_db.GenerateDB method)

Atomwise (class in model)

C

calculate() (calculator.SPaiNNulator method) (interface.aseinterface.NacCalculator method) calculate_multistats() (in module multidatamodule) calculate_properties() (interface.aseinterface.NacCalculator method) calculator module

cli module clone() (loss.PhaseLossMSE method) (spainn.loss.PhaseLossMAE method) convert() (asetools.convert_db.ConvertDB method) ConvertDB (class in asetools.convert_db)

D

Dipoles (class in model)

dipoles (properties.SPAINN attribute), [1]

E

energy (properties.SPAINN attribute), [1]

F

Forces (class in model) forces (properties.SPAINN attribute), [1] forward() (loss.PhaseLossMSE method) (model.Atomwise method) (model.Dipoles method) (model.Forces method) (model.Nacs method) (model.Socs method)

G

generate() (asetools.generate_db.GenerateDB method) GenerateDB (class in asetools.generate_db)

get_qm() (calculator.SPaiNNulator method) get_stats() (properties.SPAINN method), [1]

I

implemented_properties (interface.aseinterface.NacCalculator attribute)

M

metric module module calculator cli metric multidatamodule plotting

multidatamodule module

N

NacCalculator (class in interface.aseinterface)

Nacs (class in model) nacs (properties.SPAINN attribute), [1]

P

parseQMin() (asetools.generate_db.GenerateDB method) parseQMout() (asetools.generate_db.GenerateDB method) PhaseAtomisticMAE (class in metric) PhaseAtomisticMSE (class in metric) PhaseLossMAE (class in spainn.loss)

PhaseLossMSE (class in loss) PhaseMAE (class in metric) PhysPhaseLoss (class in spainn.loss) PlotMAE (class in plotting) plotting module

S

SHARC_NN (class in interface.sharcinterface) smooth_nacs (properties.SPAINN attribute), [1] Socs (class in model)

socs (properties.SPAINN attribute), [1] SPAINN (class in properties) SPaiNNulator (class in calculator)

T

train() (in module cli)