Exploration of elastic moduli of molecular crystals <i>via</i> database screening by pretrained neural network potential
Takuya Taniguchi
Abstract
Elastic moduli of molecular crystals can be predicted using pretrained neural network potential, showing sufficient agreement with experimental data.
Topics & Concepts
ModuliArtificial neural networkElastic modulusComputer scienceMaterials sciencePattern recognition (psychology)Biological systemArtificial intelligencePhysicsComposite materialBiologyQuantum mechanicsMachine Learning in Materials ScienceCrystallography and molecular interactionsComputational Drug Discovery Methods