The coefficient of thermal expansion (CTE) describes the change of lattice parameter (linear CTE) or volume (volumetric CTE) as a function of temperature. The measurement of thermal expansion coefficients is pivotal in understanding the thermomechanical properties of materials in applications ranging from metal and alloys in aerospace to electronic components. While the experimental approach for CTE measurements can be employed using either an absolute method or relative techniques regarding a reference material, theoretical studies have traditionally relied on the quasi-harmonic approximation (QHA). In this workflow, we compute the thermal expansion coefficient using the Grüneisen parameter through the associated Phono3py routine (see Methods for more details). Quantities including 3rd-order IFCs, heat capacity, and bulk modulus are required to calculate the Grüneisen parameter and subsequently the linear CTE. Only the bulk modulus is retrieved from the MP database or determined from a separate workflow while other intermediate data are obtained from this workflow. In Figure , the calculated CTE for more than 30 materials covering Zincblende, Rocksalt and Wurtzite crystal systems are compared with the experimental CTE (see detailed values in Supplementary Information Table ). The data are presented in a log-log plot to effectively capture the wide range of evaluated materials' CTE, spanning from 10 -6 to 10 -4 K -1 . The coefficient of determination (R 2 ) from linear regression among 35 materials' raw data (not log-log scale) is 0.91, indicating our computed CTE from the workflow is in excellent agreement with the experimental data.