Datasets of fluorocarbon molecules including PTFE structures from Quantum Espresso calculations

This repository contains atomic structures of fluorocarbon molecules and polymeric systems generated using self-consistent field (SCF) calculations in Quantum Espresso (QE). The dataset includes perfluoroalkanes, perfluoroalkenes, perfluoroalkynes, perfluoroaromatic molecules, perfluorocycloalkanes, perfluorocycloalkenes, and infinite-chain PTFE models. All structures were converted into XYZ format and organized by molecular class.The repository provides three independent reference datasets, each computed with a different exchange–correlation functional:(1) PBE-D3 (PBE with Grimme-D3 dispersion),(2) r2SCAN, and(3) r2SCAN-rVV10 (r2SCAN meta-GGA with rVV10 nonlocal van der Waals correction).These datasets are intended to support the development of machine-learning interatomic potentials for fluorocarbon systems, including benchmarking, structural screening, and molecular simulations of fluorinated materials. Each directory contains multiple XYZ structures, with filenames indicating only the processing order.Detailed information about the dataset organization, calculation settings, and file contents is provided in the accompanying README files for each functional.