4 papers
Data-Efficient Adaptation of DPA-4 Force Fields to DFT+U Energetics: A Case Study in NiO
Fengyu Xie, Peiheng Jiang, Zhicheng Zhong
Foundation machine-learned force fields (MLFFs) are often pretrained on broad materials datasets whose electronic-structure conventions may not reproduce the phase energetics requi…
Data-model Coevolution as the Architectural Principle for AI-Native Materials Databases
Fengyu Xie, Ruoyu Wang, Taoyuze Lv +3
AI-native approaches are reshaping computational materials discovery into iterative data-model coevolution cycles. However, most existing materials databases remain fundamentally d…
AtomWorld: A Benchmark for Evaluating Spatial Reasoning in Large Language Models on Crystalline Materials
Taoyuze Lv, Alexander Chen, Fengyu Xie +7
Large language models (LLMs) have shown promising potential in scientific research, enabling tasks ranging from knowledge retrieval to property prediction. Existing science benchma…
Uncovering coupled ionic-polaronic dynamics and interfacial enhancement in LiFePO
Fengyu Xie, Yuxiang Gao, Ruoyu Wang +1
Understanding and controlling coupled ionic-polaronic dynamics is crucial for optimizing electrochemical performance in battery materials. However, studying such coupled dynamics r…