The D3Calculators allow users to calculate useful experimental and computational properties from nested data. Additionally, all calculators contain unit conversion features. This page contains links to Google Colab notebooks that use the D3TaLES API Calculators to perform useful analysis on a variety of data types. Full documentation for the D3TaLES API Calculators can be found here.
Molecular DFT Computation

Extract meaningful properties from raw DFT files and compute useful meta properties from multiple files such as reorganization energies and redox potentials.

Colab Notebook
Cyclic Voltammetry Experiments

Extract meaningful data from raw CV files, identify useful characteristics like E1/2, and calculate meta properties like diffusion coefficient and charge transfer rate.

Colab Notebook

D3TaLES Universities

NSF Cooperative Agreement Number: 2019574

Data-enabled Discovery and Design to Transform Liquid-based Energy Storage

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