All the codes and input files of the machine learning based force field project of DGLab.
Please read the Wiki page of this folder carefully to understand the workflow. The role of each code is described there too.
Article reference: "Machine learning prediction of interaction energies in rigid water clusters" doi: https://doi.org/10.1039/C8CP03138J .
Software prerequisites:
- Python 2.7 versions with numpy and scipy.
- R 3.4 or above and the libraries CVST, kernlab.
- Qchem 4.0 or higher for the estimation of BSSE corrected interaction energies. Any other QM package will do the work but one will have to change the codes accordingly in that case.