These are resources for the atomistic simulation, analysis and characterization of carbon-based materials and their structure, generated by Finland-based research groups.
Atomistic structural models
These are structural models of carbon based materials derived from atomistic simulations (e.g., molecular dynamics or Monte Carlo).
- Atomic structures derived from high-temperature and -pressure transformations from C60 fullerenes
- Nanoporous carbon structures of different densities generated through GAP molecular dynamics
- Amorphous carbon films generated through simulated deposition with GAP from 1eV to 100eV
A starters guide to generating some of these structures is the TurboGAP tutorial of graphitization simulations.
Interatomic potentials
- General purpose Gaussian approximation potential for CO
- GAP interatomic potential for amorphous carbon
- GAP interatomic potential for C60
Spectroscopy
Tools for spectroscopy prediction and/or analysis, useful for direct comparison with experiment.
- XPS Prediction Server: A machine-learning-based online tool to predict the XPS spectrum of CHO-containing materials
Multimedia
- Thermal spike during simulated deposition of tetrahedral amorphous carbon films (video)
- Deposition of amorphous carbon at different energies modeled with GAP (video)
