Abstract A FORTRAN program HABIT, which has been developed to aid in morphological predictions of molecular crystals, is described. The program generates a three-dimensional model of the crystal by
This file contains the core data files for SurFF, allowing the users to run the SurFF prediction for intermetalic crystals. For more detailed infomation, please refer to the GitHub link provided in th
Overview The LSCM (Labeled Synthetic Crystal Materials) dataset contains crystal structures generated by CrystaLLM code and labeled with seven pre-trained foundation models. There are a total of 7,88
We used molecular dynamics simulations to predict the steady state crystal shape of naphthalene grown from ethanol solution. The simulations were performed at constant supersaturation by utilizing a r
