Replication data for: "Phenolics via tandem defunctionalization of oxidative catalytic fractionation (OCF) products of lignocellulose using catalytic HCl in hot pressurized water"

This repository contains the data and input files required to reproduce the computational work described in the manuscript. It includes examples of CP2K, LAMMPS, and PLUMED input files, along with the basis set and pseudopotential files used. A training/test dataset of 1,041 structures labelled with density functional theory (DFT) is provided, together with the GRACE-2L-OMAT-large-ft-E machine-learned interatomic potential (MLIP) fine-tuned on this dataset and its corresponding input file. The structures in the dataset correspond to the reactive events involving acetovanillone in water, with a total of 645 atoms per structure.mm-eq_last_frame.lammps -> starting structure for molecular dynamics runs.Initial exploration of the free energy surfaces:00_rough-exploration_lammps.input00_rough-exploration_plumed.inputDFT labeling:01_cp2k_sp.input01_GTH-BLYP01_TZV2P-MOLOPT-GGA-GTH01_train.xyz01_test.xyzFine-tuning of the pre-trained MLIP:02_fine-tuning_input.yaml02_GRACE-2L-OMAT-large-ft-E_fine-tuned.pbProduction runs with the fine-tuned potential:03_production_lammps.input03_production_plumed.input