Data contained in the IRD can be broken into two main types: 2D and 3D. All 3D data relies on the FigureToolWeb library, built with the THREE.js package, which contains a variety of useful functionality for depicting, manipulating, and exporting data. The 2D data contained in the IRD is displayed with using an adaptation of the AnyChart package.
FigureToolWeb allows the user to adjust the color and size of atoms, the color, size, and cutoff length of atomic contacts, draw polyhedra around or between atoms, and adjust the display parameters of the relevant data being displayed. There are also templates included as part of every FigureToolWeb entry, which can be toggled on and off.
The 2D data display also includes several tunable features. Energy ranges in Band Structures and Density of States entries can be modified, and the fill level of the DOS can be adjusted to fill to a given energy level or a given number of electrons.
Advanced users of the IRD may wish to view data from the IRD with templates not included in an entry by default, or view data using an alternative program. To do this, download data from a compound's homepage, unzip the data, and modify it as desired. To view an alternative template in the FigureToolWeb platform, simply re-upload the relevant data to the Chemical Pressure Viewer in the Resources page.
The IRD is a constantly expanding resource. As calculations are completed by the Fredrickson Group, they are uploaded to the IRD to expand the amount of data available to users. We also accept user contributed data, with the following criteria:
-Each new entry must contain at least one CP scheme, calculated with the standard methods (HGH Pseudopotentials, LDA). Entries may also include other data types supported by the IRD.
-The 'Details' tab provided for each calculation must include all relevant information about the calculation used to produce the included data.
Users are welcome to request additional data types, as the IRD continues to grow both in number of compounds and in number of data types.
Users interested in submitting data to the IRD should contact Danny Fredrickson (danny@chem.wisc.edu) with data they would like included, or with additional questions.