Crystalline materials often exhibit a high level of symmetry. However, most generative models do not account for symmetry, but rather model each atom without any constraints on its position or element. We propose a generative model, Wyckoff Diffusion (WyckoffDiff), which generates symmetry-based descriptions of crystals. This is enabled by considering a crystal structure representation that encodes all symmetry, and we design a novel neural network architecture which enables using this representation inside a discrete generative model framework. In addition to respecting symmetry by construction, the discrete nature of our model enables fast generation. We additionally present a new metric, Fréchet Wrenformer Distance, which captures the symmetry aspects of the materials generated, and we benchmark WyckoffDiff against recently proposed generative models for crystal generation. As a proof-of-concept study, we use WyckoffDiff to find new materials below the convex hull of thermodynamical stability.

Units of measure are central in all areas of science and technology. There are several ontologicalframeworks aiming to improve interoperability and precision in digital data exchange of quantitiesinvolving units. We introduce an ontology that specifically targets challenges for handling units acrossdatabases of computational and experimental data from various sources. The ontology is created usingdefinition files from the community-driven OPTIMADE standard for a common API for materialsdatabases. The resulting ontology allows addressing data integration challenges encountered in thateffort, including (i) referencing both specific and more general instances of units that have changedover time; (ii) the use of unit systems to define short domain-relevant identifiers for a collection of unitsthat make sense within a specific subdomain, rather than having to adopt globally standardized namingschemes; (iii) specifications of relationships between units that enables tools to convert between them;and (iv) units not part of the International System of Units (SI) can be represented without defining themin SI units or using SI system conventions. This paper provides a brief survey of existing ontologiesfor units of measure and then presents the design and discuss features of an ontology based on theOPTIMADE unit definitions.

The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials and chemical data. Since the first release of the OPTIMADE specification (v1.0), the API has undergone significant development, leading to the v1.2 release, and has underpinned multiple scientific studies. In this work, we highlight the latest features of the API format, accompanying software tools, and provide an update on the implementation of OPTIMADE in contributing materials databases. We end by providing several use cases that demonstrate the utility of the OPTIMADE API in materials research that continue to drive its ongoing development. The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a federation of databases, enhancing the accessibility and discoverability of materials and chemical data.