SchNetPack
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Get Started
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
Atoms data
data.BaseAtomsData
data.ASEAtomsData
data.AtomsLoader
data.resolve_format
data.AtomsDataFormat
AtomsDataFormat
data.StratifiedSampler
Creation
Data modules
Statistics
schnetpack.datasets
schnetpack.task
schnetpack.model
schnetpack.representation
schnetpack.nn
schnetpack.train
schnetpack.transform
schnetpack.md
SchNetPack
schnetpack.data
data.AtomsDataFormat
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data.AtomsDataFormat
class
data.
AtomsDataFormat
(
value
)
[source]
Enumeration of data formats
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