Development Roadmap

Mission Statement

The QCArchive project sets out to answer the fundamental question of “How do we compile, aggregate, query, and share quantum chemistry data to accelerate the understanding of new method performance, to facilitate the fitting of novel force fields, and to support the incredible data needs of machine learning for computational molecular science?”

The QCArchive project is made up of three primary tools:

  • QCSchema - A key/value schema for quantum chemistry.

  • QCEngine - A computational middleware providing IO to a variety of quantum chemistry programs.

  • QCFractal - A distributed compute and database platform powered by QCEngine and QCSchema.

The tools aim to provide an environment to facilitate the following goals:

  • Assist the computational molecular sciences (CMS) community in becoming more data-driven and statistical in nature.

  • Provide community-driven, multi-use quantum chemistry databases that the CMS community can access free of charge.

  • Support QC data requirements of the Open Force Field Consortium.

  • Support upcoming machine learning initiatives.

  • Provide all current major QC databases in a universal format (S22, GMTMKN55).

  • Provide container-based programs whereby community members can contribute computational time toward chosen portions of the database.

  • Work directly with popular database manipulation front ends to provide their data backend requirements.

  • To the extent possible, build tools in reusable pieces that can be reappropriated for general use.

An initial design document can be found here.

Timeline: 2019-01-15 - Future

The roadmap is in progress.

Timeline: 2018-08-23 to 2019-01-15

This roadmap lays out the first six months of development from the end of 2018 continuing into early 2019. Targets focus primarily on the initial capabilities of the project and building out an extensible core.

Use Case: OpenFF Torsion Scans

Collaborators: Open Force Field Consortium

Document: UC: Torsion Scans.

The Open Force Field Group Consortium aims to democratize the fitting and generation of data within the force field community by providing open source toolkits and open datasets. The QCArchive project supports the following workflow:

OpenFF Torsion Workflow example

Use Case: Reference Databases

Collaborators: Sherrill Group (Georgia Tech)

Document: UC: Reference Databases.

Reference datasets form the core of understanding the performance of more approximate methods in quantum chemistry. These datasets are growing in size and publication rate, as new ideas and theories are applied to increasing chemical diversity requirements.

Reference datasets are often found in an assortment of CSV, PDF, and raw ASCII files. The diverse formats make harvesting (or even using) these benchmarks onerous, yet they are fundamental to our understanding of popular and approximate methods. To our knowledge, aggregating these quantum chemistry references has only been tried rarely and without to significant effect. Please examine the BegDB and the BFDb projects for current examples.

The QCArchive project will construct a framework to make the computation and storage of datasets as painless as possible. These tools can also be used to distribute reference datasets. Finally, by encoding many data best practices such as computational provenance and reference tracking, these datasets enhance the reproducibility of downstream research.

Release Schedule

To facilitate the rapid evolution of features, a release will be created on the first of every month. The next five releases will have the following foci:

  • Release 2018-09-01: Rapid evolution of feature set and overall structure

  • Release 2018-10-01: Working examples that facilitate use-cases.

  • Release 2018-11-01: Backend optimization and cleanup.

  • Release 2018-12-01: Security, database optimization, and documentation.

  • Release 2019-01-15: Remaining issues for a first release.