This material is based upon work supported by the U.S. Department of Energy, Office of Science, Chicago Operations Office, under Award Number DE-SC0017193. This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency thereof, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof.
MDH was affiliated with Kitware for the development of the software platform described (Contract No. DE-SC0017193), and made minor corrections to the manuscript after changing affiliation to Brookhaven National Laboratory (Contract No. DE-SC0012704). The development of ChemML is supported by the National Science Foundation (NSF) CAREER program (grant No. OAC-1751161), and the New York State Center of Excellence in Materials Informatics (grants No. CMI-1140384 and CMI-1148092). MH gratefully acknowledges support by Phase-I and Phase-II Software Fellowships (grant No. ACI-1547580-479590) of the NSF Molecular Sciences Software Institute (grant No. ACI-1547580) at Virginia Tech \cite{Krylov2018,Wilkins_Diehr_2018}. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231.