Crystal Structure Prediction of Energetic Materials

The synthesis and experimental testing of energetic materials can be hazardous, but their many industrial military applications necessitate constant research development. We evaluate computational methods for predicting the crystal structures molecular organic crystals from structure as a first step in computationally evaluating materials, which could guide work. Crystal prediction (CSP) is evaluated on test set 10 with known structures, initially using rigid-molecule, anisotropic atom–atom force-field approach, followed by reoptimization predicted dispersion-corrected solid-state density functional theory (DFT). CSP force field was found to provide good results some molecules, whose are reproduced one lowest-energy predictions, more variable than typical other small molecules. Reoptimization DFT leads reliable demonstrating an approach that applied area discovery