Data corresponding to the publication: "Investigating the role of compression rates in pressure induced polymerization of crystalline acrylamide using ab initio molecular dynamics"

A preprint is available at https://doi.org/10.26434/chemrxiv-2022-kckfp-v3.

The data contained in each folder are as follows:

• "optimized_structures_0K": The pressure-dependent 0 K structures of each of the phases of acrylamide.

• "md_structures_300K": MD averaged structure of the final polymer obtained at different pressures for both slow compression and rapid compression.