sGDML
1.0.0
GETTING STARTED:
Installation
Benchmark datasets
Pre-trained models
USAGE:
Data preparation
Force field reconstruction
Force field query
Applications
SOURCE DOCUMENTATION:
Command-line interface
Python API
sGDML
Docs
»
Overview: module code
All modules for which code is available
sgdml.intf.ase_calc
sgdml.predict
sgdml.solvers.analytic
sgdml.solvers.iterative
sgdml.train
sgdml.utils.desc
sgdml.utils.io
sgdml.utils.perm
sgdml.utils.ui