微软发布Skala 1.1：提升DFT精度并集成主流化学软件
原标题：Broadening access to Skala creates a faster path to predictive DFT
AI 摘要
微软研究院发布了深度学习密度泛函（DFT）模型 Skala 1.1，该版本训练数据量是前版的2.5倍，在热化学、反应动力学和分子结构预测等关键模拟任务上精度显著提升。Skala 现已集成到 CP2K，并正在整合到 Psi4、FHI-aims、ORCA 和 VASP 等主流电子结构软件中，同时推出实时基准以跟踪性能。这些进展旨在使计算化学模拟更具预测性，并广泛应用于科学和工业流程。
正文节选
At a glance - Skala 1.1 demonstrates the continuously improving nature of Microsoft Research’s deep-learning DFT approach: trained on 2.5× more data than its predecessor, it delivers substantially higher accuracy across key molecular simulation challenges, including thermochemistry, reaction kinetics, and molecular structure prediction. - Skala is now available in CP2K and is being integrated into Psi4, FHI-aims, ORCA and VASP, bringing next-generation DFT accuracy closer to the communities that