×

Fortnet

swMATH ID: 41204
Software Authors: Tammo van der Heide, Jolla Kullgren, Peter Broqvist, Vladimir Bačić, Thomas Frauenheim, Bálint Aradi
Description: Fortnet, a software package for training Behler-Parrinello neural networks. A new, open source, parallel, stand-alone software package (Fortnet) has been developed, which implements Behler-Parrinello neural networks. It covers the entire workflow from feature generation to the evaluation of generated potentials, coupled with higher-level analysis such as the analytic calculation of atomic forces. The functionality of the software package is demonstrated by driving the training for the fitted correction functions of the density functional tight binding (DFTB) method, which are commonly used to compensate the inaccuracies resulting from the DFTB approximations to the Kohn-Sham Hamiltonian. The usual two-body form of those correction functions limits the transferability of the parameterizations between very different structural environments. The recently introduced DFTB+ANN approach strives to lift these limitations by combining DFTB with a near-sighted artificial neural network (ANN). After investigating various approaches, we have found the combination of DFTB with an ANN acting on-top of some baseline correction functions (delta learning) the most promising one. It allowed to introduce many-body corrections on top of two-body parametrizations, while excellent transferability to chemical environments with deviating energetics could be demonstrated.
Homepage: https://fortnet.readthedocs.io/en/latest/
Source Code:  https://github.com/vanderhe/fortnet
Dependencies: Fortran
Keywords: Chemical Physics; arXiv_physics.chem-ph; Physics; arXiv_physics.comp-ph; Behler-Parrinello; neural networks; density functional tight binding; DFTB
Related Software: VASP; ASE; HDF; Scikit; PyTorch; TensorFlow; Keras
Cited in: 0 Publications

Standard Articles

1 Publication describing the Software Year
Fortnet, a software package for training Behler-Parrinello neural networks
Tammo van der Heide, Jolla Kullgren, Peter Broqvist, Vladimir Bačić, Thomas Frauenheim, Bálint Aradi
2022