Realistic models
Computational models of real substances
Alcohols
Alkanes
Metals
Noble gases
Miscellaneous molecular liquids
- Acetonitrile
- Ammonia
- Benzene
- Carbon
- C60
- Cyclohexane
- Carbon dioxide
- Difluoroethane
- Ethylene glycol
- Hydrogen
- Hydrogen fluoride
- Liquid crystals
- Nitrogen
- Phosphorus
- poly(ethylene oxide)
- Proteins
- Silicon
- Silica
- Sodium chloride
- sulfur hexafluoride
- Triphenyl phosphite
- Water (see also a list of water models)
- Yttria–alumina