Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than could be achieved with a single program. The Quantum Chemistry Common Driver and Databases (QCDB) project provides such capability through an application programming interface (API) that facilitates interoperability across multiple quantum chemistry software packages. In tandem with the Molecular Sciences Software Institute and their Quantum Chemistry Archive ecosystem, the unique functionalities of several CMS programs are integrated, including CFOUR, GAMESS, NWChem, OpenMM, Psi4, Qcore, TeraChem, and Turbomole, to provide common computational functions, i.e., energy, gradient, and Hessian computations as well as molecular properties such as atomic charges and vibrational frequency analysis. Both standard users and power users benefit from adopting these APIs as they lower the language barrier of input styles and enable a standard layout of variables and data. These designs allow end-to-end interoperable programming of complex computations and provide best practices options by default.

Applied and Computational Mathematics RWTH Aachen University Schinkelstr 2 52062 Aachen Germany

California Institute of Technology Pasadena California 91125 USA

Center for Computational Molecular Science and Technology School of Chemistry and Biochemistry and School of Computational Science and Engineering Georgia Institute of Technology Atlanta Georgia 30332 USA

Center for Computational Quantum Chemistry University of Georgia Athens Georgia 30602 USA

Computational and Systems Biology Program Sloan Kettering Institute Memorial Sloan Kettering Cancer Center New York New York 10065 USA

Data Science and Learning Division Argonne National Laboratory Lemont Illinois 60439 USA

Department of Chemical Engineering Massachusetts Institute of Technology Cambridge Massachusetts 02139 USA

Department of Chemistry and Ames Laboratory Iowa State University Ames Iowa 50011 USA

Department of Chemistry Bethel University St Paul Minnesota 55112 USA

Department of Chemistry Centre for Theoretical and Computational Chemistry UiT The Arctic University of Norway N 9037 Tromsø Norway

Department of Chemistry Iowa State University Ames Iowa 50011 USA

Department of Chemistry Lancaster University Lancaster LA1 4YW United Kingdom

Department of Chemistry Stanford University Stanford California 94305 USA

Department of Chemistry University of California Davis Davis California 95616 USA

Department of Chemistry University of Florida Gainesville Florida 32611 USA

FU Berlin Department of Mathematics and Computer Science 14195 Berlin Germany

Institute for Advanced Computational Science Stony Brook University Stony Brook New York 11794 5250 USA

Institute of Biophysics of the Czech Academy of Sciences Královopolská 135 612 65 Brno Czech Republic

Institute of Physical Chemistry Friedrich Schiller University Jena Jena Germany

Interdisciplinary Center for Scientific Computing Heidelberg University Im Neuenheimer Feld 205 69120 Heidelberg Germany

Laboratory of Computational Biology National Institutes of Health National Heart Lung and Blood Institute Bethesda Maryland 20892 USA

Molecular Sciences Software Institute Blacksburg Virginia 24060 USA

Mulliken Center for Theoretical Chemistry Institut für Physikalische und Theoretische Chemie Universität Bonn Beringstraße 4 D 53115 Bonn Germany

Open Force Field Initiative University of Colorado Boulder Boulder Colorado 80309 USA

Quantum Theory Project The University of Florida 2328 New Physics Building Gainesville Florida 32611 8435 USA

School of Molecular and Life Sciences Curtin University GPO Box U1987 Perth 6845 WA Australia

The Institute for Computational Engineering and Sciences The University of Texas at Austin Austin Texas 78712 USA

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