Embodiments calculate birefringence of materials. One such embodiment builds one or more three-dimensional structure models of one or more compounds forming a material. Each built three-dimensional structure model is aligned along a molecular axis and one or more tilt angles are set for each aligned three-dimensional structure model. A molecular polarizability tensor for each three-dimensional structure model with the set tilt angles is then calculated. An embodiment accounts for anisotropy by measuring the width and length of each model with the set tilt angles to determine aspect ratios. To continue, birefringence of the material is calculated based on the determined molecular polarizability tensors of the one or more models. Embodiments can be employed for simulating, optimizing, and designing real-world objects, e.g., in an optimization to select a material for a phone display that conforms with performance/manufacturing requirements.