This dataset contains various schemas related to materials science data, each represented by an ID, title, abstract, and structured content. The entries cover diverse applications, including high-thro
Data and models associated with the manuscript titled "High-Throughput Discovery of Ferrocene Mechanophores with Enhanced Reactivity and Network Toughening"
Maximally-localised Wannier functions (MLWFs) are routinely used to compute from first- principles advanced materials properties that require very dense Brillouin zone integration and to build accurat
PhononBench is a phonon-based benchmark for large-scale dynamical stability evaluation of AI-generated crystals, featuring 100k+ structures, DFT-level MatterSim phonon calculations, and open-source hi
