QCPortal

QCPortal is a front-end to a QCFractal server which allows the querying, visualization, manipulation of hosted data.

QCPortal emphasizes the following virtues:

  • Organize: Large sets of computations are organized into Collections for easy reference and manipulation.

  • Reproducibility: All steps of commonly used pipelines are elucidated in the input without additional human intervention.

  • Exploration: Explorate and query of all data contained within a FractalServer.

  • Visualize: Plot graphs within Jupyter notebooks or provide 3D graphics of molecules.

  • Accessibility: Easily share quantum chemistry data with colleagues or the community through accessibility settings.

Collections

Collections are objects that can reference tens or millions of individual computations and provide handles to access and visualize this data. All collections support the possibility of computing with and comparing multiple methods. There are many types of collections such as:

  • Dataset - A collection for a set of molecules and their computed properties.

  • Reaction Dataset - A collection for chemical reactions and intermolecular interactions.

  • Optimization Dataset - A collection for geometry optimization of a set of molecules.

  • TorsionDrive Dataset - A collection for the TorsionDrive pipeline.

There are many types of collections and more are being added to index and organize computations for every use case.

Visualization

Advanced visualization routines based off Plotly is provided out of the box to allow interactive statistics and rich visual information. In addition, popular molecular visualization tools like 3dMol.js provide interactive molecules within the Jupyter notebook ecosystem.


Index

Getting Started

Collections

Collections are the primary way of viewing and generating new data.

Records

Documentation for compute records.

Fractal Client

A Client is the primary user interface to a Fractal server instance.

Developer Documentation

Contains in-depth developer documentation.