SchNetPack
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
Batchwise structure optimization is deprecated and will be upgraded soon
SchNetPack Ensemble Calculator for Atomistic Simulations
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
View page source
data.AtomsDataFormat
class
data.
AtomsDataFormat
(
value
,
names=<not
given>
,
*values
,
module=None
,
qualname=None
,
type=None
,
start=1
,
boundary=None
)
[source]
Enumeration of data formats