SchNetPack
latest
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
Structure attributes
properties.Z
properties.R
properties.cell
properties.pbc
properties.idx_m
properties.idx_i
idx_i
properties.idx_j
properties.Rij
properties.n_atoms
Units
schnetpack.atomistic
schnetpack.data
schnetpack.datasets
schnetpack.task
schnetpack.model
schnetpack.representation
schnetpack.nn
schnetpack.train
schnetpack.transform
schnetpack.md
SchNetPack
schnetpack
properties.idx_i
Edit on GitHub
properties.idx_i
properties.
idx_i
:
Final
[
str
]
=
'_idx_i'
indices of center atoms
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