Process-structure-property map for organic solar cells

This archive contains:<br> - 1708 morphologies generated using Cahn-Hilliard equation for two parameters: blend ratio in range (0.5-0.63) and chi/interaction parameter (2.3-4.0). Blend ratio and chi are the processing conditions. Morphologies are given in two formats: plt files (srcdata folder) - raw data from simulations, and txt file (data folder) in the row-wise format for Graspi. For quick visualization morphologies are visualized and stored in folder figs. The dataset contains:<br> Five folders:<br> - srcdata: the source data with all plt files (1708 files) generated by Cahn Hilliard equation solver<br> - data: the data used by graspi to compute descriptors (these are txt files stored as row-wise array, the volume fraction has been segmented using tools of graspi)<br> - logs: 1708 log files with the descriptors generated by graspi (native C++ version)<br> - figs: 1708 png files with visualized morphologies Two tables (in comma separated values format):<br> - Combined PSP.csv (combined data on process-structure-property maps), where process information consists of three variables: PHI, CHI, NN (volume fraction, interaction parameter and time step index)<br> - AllPropertiesCurated.csv - File with results from EDD - see reference below for more details One shell script: extractDesc.sh to build CombinedPSP.csv table from three sources: filename (contains info about PHI, CHI, NN), descriptors (graspi and logs), and Jsc (from AllPropertiesCurated.csv) More details on the dataset: Wodo, O., J. Zola, . Pokuri, P. Du, and B. Ganapathysubramanian. "Automated, high throughput exploration of process–structure–property relationships using the mapreduce paradigm." Materials discovery 1 (2015): 21-28.