The starting geometries of the 101 molecular crystals were extracted from the Cambridge Structural Database (CSD). The CSD reference codes for each material are available in the data records. Some of the CIF files in the CSD are missing the hydrogen atom positions, which cannot be determined by X-ray diffraction. To provide an approximate position for each missing H atom, we have developed the Hydrogen Append (HAppend) code, available in the GitHub repo: . HAppend is written in Python and uses RDKit 116 and Pymatgen 117 . The workflow of HAppend is illustrated in Figure using BEANTR as an example. All H atoms were removed from the CIF file for the purpose of demonstration. HAppend does not use the symmetry information provided in the CIF file. In step (1) the unit cell is replicated to build a super-cell so that any molecular fragments inside the unit cell can be completed. In step (2) all the complete molecules and molecular fragments are identified. Subsequently, any broken fragments at the supercell boundary (colored in blue in Figure ) are removed. In step (3) all the complete molecules are extracted. Only two molecules are shown in Figure for demonstration purposes. Step (4) is identifying the missing hydrogen sites and appending H atoms to each molecule.