3D Geometry Prediction

Molecule3D is a new benchmark that includes a dataset with precise ground-state geometries of approximately 4 million molecules derived from density functional theory (DFT). It also provides a set of software tools for data processing, splitting, training, and evaluation, etc.

DrivAerNet is a large-scale, high-fidelity CFD dataset of 3D industry-standard car shapes designed for data-driven aerodynamic design. It comprises 4000 high-quality 3D car meshes and their corresponding aerodynamic performance coefficients, alongside full 3D flow field information. It includes: - CFD Simulation Data: The raw dataset, including full 3D pressure, velocity fields, and wall-shear stresses, computed using 8-16 million mesh elements has a total size of $\sim$ 16TB. - Curated CFD Simulations: For ease of access and use, a streamlined version of the CFD simulation data is provided, refined to include key insights and data, reducing the size to $\sim$ 1TB. - 3D Car Meshes: A total of 4000 designs, showcasing a variety of conventional car shapes and emphasizing the impact of minor geometric modifications on aerodynamic efficiency. The 3D meshes and aerodynamic coefficients $\sim$ 84GB. - 2D slices include the car's wake in the $x$-direction and the symmetry plane in the $y$-direction $\sim$ 12GB.