Schubert polynomials $\mathfrak{S}_w$ are polynomial representatives for cohomology classes of Schubert varieties in a complete flag variety, while Grothendieck polynomials $\mathfrak{G}_w$ are analogous representatives for the $K$-theory classes of the structure sheaves of Schubert varieties. In the special case that $\mathfrak{S}_w$ is a multiplicity-free sum of monomials, K. Mészáros, L. Setiabrata, and A. St. Dizier conjectured that $\mathfrak{G}_w$ can be easily computed from $\mathfrak{S}_w$ via Möbius inversion on a certain poset. We prove this conjecture.