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nfflr 0.3.1 documentation
Overview
Tutorials
Quickstart
Atoms
How-to guides
Property regression example
Check autograd forces against analytical forces
Train a force field from scratch
Reference
nfflr.Atoms
Atoms
nfflr.batch
nfflr.unbatch
nfflr.spglib_cell
nfflr.to_ase
PeriodicRadiusGraph
PeriodicKShellGraph
PeriodicAdaptiveRadiusGraph
AtomType
AtomPairType
AttributeEmbedding
AtomicNumberEmbedding
PeriodicTableEmbedding
nfflr.AtomsDataset
AtomsDataset
nfflr.data.mlearn_dataset
nfflr.data.deepmd_hea_dataset
nfflr.data.vasprun_dataset
nfflr.nn
RBFExpansion
ChebyshevExpansion
EdgeGatedGraphConv
ALIGNNConv
SparseALIGNNConv
Cosine
XPLOR
FeedForward
MLPLayer
Norm
InstanceNorm
nfflr.models
ALIGNN
SchNet
Tersoff
trainer
TrainingConfig
nfflr.train.train
nfflr.train.lr
nfflr.train.trainer.get_dataflow
nfflr.train.trainer.setup_model_and_optimizer
nfflr.train.trainer.setup_trainer
nfflr.train.trainer.setup_checkpointing
nfflr.train.trainer.setup_evaluators
Repository
Open issue
nfflr.to_ase
Contents
to_ase()
nfflr.to_ase
#
nfflr.
to_ase
(
at
:
Atoms
)
[source]
#
Convert nfflr.Atoms to ase.Atoms.
Contents
to_ase()