skala-1.1

Model overview

In pursuit of the universal functional for density functional theory (DFT), the OneDFT team from Microsoft Research AI for Science has developed the Skala-1.1 exchange-correlation functional, as introduced in Accurate and scalable exchange-correlation with deep learning, Luise et al. 2025. This approach departs from the traditional route of incorporating increasingly expensive hand-designed non-local features from Jacob\'s ladder into functional forms to improve their accuracy. Instead, we employ a deep learning approach with a scalable neural network that uses only inexpensive input features to learn the necessary non-local representations. The functional is based on a neural network architecture that takes as input features on a 3D grid describing the electron density and derived meta-generalized-gradient (meta-GGA) quantities. The architecture performs scalable non-local message-passing on the integration grid via a second, coarser grid, combined with shared local layers that enable representation learning of both local and non-local features. These representations are then used to predict the exchange-correlation energy in an end-to-end data-driven manner. To facilitate this learning, the model is trained on a dataset of unprecedented size, containing highly accurate energy labels from coupled cluster theory. The largest subset focuses on atomization energies and was generated in collaboration with the University of New England. This subset is released as part of the Microsoft Research Accurate Chemistry Collection (MSR-ACC, Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space, Ehlert et al. 2025). To broaden coverage of other types of chemistry, the training dataset is further complemented with in-house generated datasets covering conformers, ionization potentials, electron affinities, proton affinities, noncovalent interactions, distorted equilibrium geometries, and elementary reactions, as well as a small amount of publicly available high-accuracy data.

Key features

特点摘要待依据来源补齐，不凭模型名称推断能力。

Limitations & considerations

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Source prices & cost analysis

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Public benchmarks & run configuration

暂无已采集的可核验公开评分。模型未上榜不代表能力较低。

Frequently asked questions

Sources & traceability

许可证：mit。模型介绍与第三方评测均以原来源的具体版本和方法为准。