AIQ-XMaS (AI & quantum-computing enabled exascale materials simulator): A new generation of quantum materials simulator that integrates exascalable quantum, reactive and neural-network molecular dynamics simulations with unique AI and quantum-computing capabilities to study a wide range of materials and devices of high societal impact.
QXMD: Nonadiabatic quantum molecular dynamics (NAQMD) simulations of ultrafast photoexcitation dynamics involving electrons and atoms.
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RXMD-NN: Reactive molecular dynamics (RMD) and neural-network molecular dynamics (NNMD) simulations provide quantum accuracy at a fraction of computing time.
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MAITAI: Materials informatics technology enabled by AI, including reinforcement and active learning to design optimal nano-architectures and deep generative models to find transition pathways.
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MISTIQS: Quantum materials dynamics assisted by machine learning (ML) on emerging quantum computers (e.g., IBM Q and Rigetti Aspen).
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EZFF: Easy force-field development and novel Pareto-frontal uncertainty quantification (UQ) to quickly start simulating new materials.
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GEARS: Immersive and interactive user interface to develop and perform simulations and experiments in virtual reality (VR).
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