Fig. 8
From: Quantum chemical calculations of lithium-ion battery electrolyte and interphase species
An overview of our automated high-throughput molecular DFT framework, as implemented in pymatgen (blue), custodian (green), and atomate (yellow) (a); an example calculation (Firework) for geometry optimization (b), indicating the different steps and the ways in which pymatgen, custodian, and atomate interact. First, the input file is written using default parameters defined in pymatgen. Then, the geometry optimization calculation is performed using the Q-Chem interface in custodian and an automated error handler. Finally, once the calculation is finished, the input and output files are parsed using pymatgen, and the results from the calculation are added to a database.
