Welcome to the documentation of n2p2!¶
This repository (obtain source code here) provides ready-to-use software for high-dimensional neural network potentials in computational physics and chemistry. The methodology behind the Behler-Parinello neural network potentials was first described here:
This package contains software that will allow you to use existing neural network potential parameterizations to predict energies and forces (with standalone tools but also in conjunction with the MD software LAMMPS). In addition it is possible to train new neural network potentials with the provided training tools.
The build process has changed recently, please have a look at the build instructions!
Unfortunately many parts of the documentation are still unfinished and will be completed little by little. If you have specific questions, consider to ask on GitHub (file an issue) and I will update the corresponding docs as quickly as possible.
The online documentation describes the
master branch of the n2p2
repository and not the release versions.
This repository provides applications for multiple purposes. Depending on your task at hand you may only need individual parts and do not need to compile all components (see components table below). As a new user you may find yourself in one of these three possible scenarios:
Prediction with existing neural network potential¶
If you have a working neural network potential setup (i.e. a settings file with network and symmetry function parameters, weight files and a scaling file) ready and want to predict energies and forces for a single structure you only need these components:
Molecular dynamics simulation¶
Similarly, if you have a working neural network potential setup and would like to run an MD simulation with an external MD software (LAMMPS or CabanaMD), these components are required:
Training a new neural network potential¶
To train a completely new neural network potential the following parts are required:
Additional, though not strictly required tools, are also quite useful:
Rough guidelines for NNP training are provided here.
Minimal working examples for each application can be found in the corresponding
Training data sets and single configurations (for testing)¶
Small data sets for testing purposes can be found in
examples/configuration-sets and single configurations are provided in
Training data sets (full size)¶
Actual full size data sets may be rather large and are therefore hosted elsewhere:
NNP potentials ready for use¶
Working pre-trained NNP potentials are located in
The setup of a neural network potential (network topology, symmetry function parameters,…) is stored in a simple text file with keyword-argument pairs. A list of keywords is provided here.
Morawietz, T.; Singraber, A.; Dellago, C.; Behler, J. How van Der Waals Interactions Determine the Unique Properties of Water. Proc. Natl. Acad. Sci. U. S. A. 2016, 113 (30), 8368–8373. https://doi.org/10.1073/pnas.1602375113
Singraber, A.; Morawietz, T.; Behler, J.; Dellago, C. Parallel Multistream Training of High-Dimensional Neural Network Potentials. J. Chem. Theory Comput. 2019, 15 (5), 3075–3092. https://doi.org/10.1021/acs.jctc.8b01092