Scientific Autonomous Reasoning Agent (SARA) integrating Materials Theory, Experiment and Computation

Our approach to calculating thermodynamic stability of novel compounds involves the following broad steps: (a) systematic survey and analysis of compounds reported in the literature to identify common structural prototypes in chemical families analogous to the targeted compositions, (b) decorating such structural prototypes with all the elements in the periodic table on the cationic sites to generate new hypothetical compounds, (c) performing high-throughput (HT) density functional theory (DFT) based calculations of the prototype decorations to determine their formation energy, and (d) calculating the (T=0K) thermodynamic stability of the prototype decorations against all the phases in the OQMD to identify new compounds that are likely to be stable upon synthesis.