The first set of improvements would come with the upcoming release of Atomate2, a newer version of Atomate (where this workflow is currently implemented) under development. In the Atomate2 framework, the dynamic workflow that incorporates intermediate results and allows for post-submission updating is more feasible . Ideally, the process of adding training supercells and fitting force constants should be iterative, aiming to reduce computational time while ensuring quality convergence. ZrO 2 (tetragonal, P4 2 /nmc) ZrO 2 (cubic, Fm-3m)