A deep learning interatomic potential developed for atomistic simulation of carbon materials
Jinjin Wang, Hong Shen, Riyi Yang, Kun Xie, Chao Zhang, Liang‐Yao Chen, Kai‐Ming Ho, Cai‐Zhuang Wang, Songyou Wang
Topics & Concepts
Interatomic potentialGrapheneTransferabilityMaterials scienceMolecular dynamicsCarbon fibersDensity functional theoryAmorphous carbonWork (physics)Amorphous solidStability (learning theory)Chemical physicsNanotechnologyComputational chemistryComputer scienceThermodynamicsChemistryPhysicsMachine learningComposite numberComposite materialCrystallographyLogitMachine Learning in Materials ScienceAdvanced Memory and Neural ComputingThermal properties of materials