| Autor: |
Lee AS; Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, United States., Elliott S; Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, United States., Harb H; Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States., Ward L; Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States., Foster I; Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States., Curtiss L; Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States., Assary RS; Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States. |
| Abstrakt: |
Predicting the synthesizability of a new molecule remains an unsolved challenge that chemists have long tackled with heuristic approaches. Here, we report a new method for predicting synthesizability using a simple yet accurate thermochemical descriptor. We introduce E min , the energy difference between a molecule and its lowest energy constitutional isomer, as a synthesizability predictor that is accurate, physically meaningful, and first-principles based. We apply E min to 134,000 molecules in the QM9 data set and find that E min is accurate when used alone and reduces incorrect predictions of "synthesizable" by up to 52% when used to augment commonly used prediction methods. Our work illustrates how first-principles thermochemistry and heuristic approximations for molecular stability are complementary, opening a new direction for synthesizability prediction methods. |
