QCArchive Infrastructure

The infrastructure that powers the MolSSI QCArchive is a series of open-source layers that can be used for a variety of projects and use cases. Every piece of software that we develop is available on GitHub and supported by the MolSSI team.

At the outermost scope, the QCArchive infrastructure allows you to privately generate and manage data precisely as we do in QCArchive, running the calculations and performing statistical and visual analysis without ever interacting with the MolSSI servers. At a later date (perhaps post-publication), if you would like to upload your data to the MolSSI servers, it is a very quick and easy process!

QCArchive ecosystem

Layered Infrastructure

While the infrastructure projects can be used together to manage data at scale, each library we support has capabilities that can be used independently:

  • QCElemental - Periodic table information, version-controlled physical constants, molecule parsing, testing infrastructure, and MolSSI QCSchema models.

  • QCEngine - Quantum chemistry program executor and IO standardizer (QCSchema).

  • QCFractal - Distributed task scheduler and executor, database store for chemistry results, and organization of results at scale.

  • QCPortal - Visualization, organization, and statistical data for chemistry-related results and a front-end client for QCFractal.

Project Highlights

A few projects in which the QCArchive infrastructure is being implemented are as follows:

  • Psi4 - A quantum chemistry packages which uses QCElemental for physical constants and QCEngine to compute addititive properties such as DFTD3.

  • geometric - A backend agnostic geometry optimizer which uses QCEngine to evaluate gradients for a variety of different quantum chemistry-like packages.

  • MultirefPredict - Multireference character prediction using QCElemental for model implementations and QCEngine to harness many backends simultaneously.

Project Demos

To highlight the capabailities of each project, short demos were created. Full details can be found by going to each projects Documentation page which can be found in the dropdown at the top of this page.

Supported by

The QCArchive infrastructure is supported by the Molecular Science Software Institute and the National Science Foundation


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