Data from CHAMPS (02-2018)

The data in this deposit were used in the paper "Empirical Classification of Trajectory Data: An Opportunity for the Use of Machine Learning in Molecular Dynamics." Carpenter, B. K.; Ezra, G. S.; Farantos, S. C.; Kramer, Z. C.; Wiggins, S. J. Phys. Chem. B, 2017, 121, in press, doi: 10.1021/acs.jpcb.7b08707.

Alternative title cirqueML
Creator(s) David Glowacki, Stephen Wiggins, Barry Carpenter, Dmitry Shalashilin, Darryl Holm, Matthaios Katsanikas, Lars Bratholm, Vladimir Krajnak, Rafael Garcia-Meseguer, Dmitry Makhov, Barry Carpenter
Funder EPSRC
Publication date 15 Feb 2018
Language eng
Publisher University of Bristol
Licence Non-Commercial Government License for public sector information
DOI 10.5523/bris.35tigri6toah32f6txz3z8euo3
Complete download (zip) https://data.bris.ac.uk/datasets/35tigri6toah32f6txz3z8euo3/35tigri6toah32f6txz3z8euo3.zip
Citation David Glowacki, Stephen Wiggins, Barry Carpenter, Dmitry Shalashilin, Darryl Holm, Matthaios Katsanikas, Lars Bratholm, Vladimir Krajnak, Rafael Garcia-Meseguer, Dmitry Makhov, Barry Carpenter (2018): Data from CHAMPS (02-2018). https://doi.org/10.5523/bris.35tigri6toah32f6txz3z8euo3
Total size 244.1 MiB

Data Resources