PolymerXtal provides a standardized process to generate polymer crystal structure based on monomer, tacticity, helicity, chiriality and unit cell information and analyze the crystallinity in polymer systems with given atom trajectories. These features have allowed PolymerXtal to lead further investigations of semi-crystalline polymers where most properties are governed by the crystalline microstructure and promote future research endeavors in the area of crystalline polymer simulations.

Researchers should cite this work as follows:

• Tongtong Shen, Jessica Nash, Alejandro Strachan (2021), "PolymerXtal - Polymer Crystal Structure Generator and Analysis Software," https://nanohub.org/resources/polymerxtal. (DOI: 10.21981/PR5H-RC18).

  BibTex | EndNote

1. crystals
2. materials science
3. molecular modeling
4. MolSSI
5. NCN@Purdue
6. polymer crystal
7. polymers