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Objective:

1. We aim to construct a SVR based formalism to predict non-bonded interaction energy in clusters and condensed phases.
2. We develop this method based on a combination of SVR and many body expansion (MBE) of interaction energies.
3. We have tested the scheme of exact SVR predictions for water dimer and trimer energies in case of rigid water molecules.
4. We have employed this formalism to compute the interaction energies of decamers of rigid water molecules and checked the accuracy of predictions against the QM estimates. Refer to our paper: "Machine Learning Prediction of Interaction Energy in Rigid Water Clusters" in PCCP.

Starting point:

The configuration space of water decamer cluster is obtained from two separate classical NVT simulations at 100K and 300K, using Gromacs software. In this work we are examining the rigid clusters only.
Equally spaced 452 snapshots of water decamer are taken from the combined NVT simulation trajectory. This gro file is the starting point of the codes: "" and "".

Input descriptors generation:

In order to use SVR and MBE to predict interaction energies of rigid clusters, one needs to train the two and three body interaction terms. The input descriptor needs to be a suitable function of the positions of the atoms or distances between them. We generate the all possible dimer and trimer configurations from the water decamer structures using the codes "" and "". The dimer and trimer configurations are set up for Q-Chem job for the prediction of BSSE-corrected interaction energy. The codes that generate the two body and three body datasets from the Qchem outputs are "" and "".