Related papers: Developments and applications of the OPTIMADE API …
This paper contains a brief discussion of the Application Development Environment (ADE) that is used to build database applications involving the graphical user interface (GUI). ADE computing separates the database access and the user…
Software development is getting changed so rapidly. It will be highly benefited if we can accelerate software development process by guiding developers. Appropriate guidelines and accurate recommendations to developers during development…
AI agents and business automation tools interacting with external web services require standardized, machine-readable information about their APIs in the form of API specifications. However, the information about APIs available online is…
In the materials design domain, much of the data from materials calculations are stored in different heterogeneous databases. Materials databases usually have different data models. Therefore, the users have to face the challenges to find…
The Open Knowledgebase of Interatomic Models (OpenKIM) is an NSF Science Gateway that archives fully functional computer implementations of interatomic models (potentials and force fields) and simulation codes that use them to compute…
Progress in the atomic-scale modelling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic…
RESTful APIs are central in developing interoperable, modular, and maintainable software systems in enterprises today. Also, it is essential to support system evolution, service interoperability, and governance across organizational…
Automated computational materials science frameworks rapidly generate large quantities of materials data useful for accelerated materials design. We have extended the data oriented AFLOW-repository API (Application-Program-Interface, as…
The Open Knowledgebase of Interatomic Models (OpenKIM) project is a framework intended to facilitate access to standardized implementations of interatomic models for molecular simulations along with computational protocols to evaluate them.…
Motivation: Peptides have attracted the attention in this century due to their remarkable therapeutic properties. Computational tools are being developed to take advantage of existing information, encapsulating knowledge and making it…
Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the accuracy of electronic structure calculations with the…
Forced by regulations and industry demand, banks worldwide are working to open their customers' online banking accounts to third-party services via web-based APIs. By using these so-called Open Banking APIs, third-party companies, such as…
Modern software development requires a large investment in learning application programming interfaces (APIs). Recent research found that the learning materials themselves are often inadequate: developers struggle to find answers beyond…
Materials informatics (MI), emerging from the integration of materials science and data science, is expected to significantly accelerate material development and discovery. The data used in MI are derived from both computational and…
Application Programming Interfaces (APIs) are designed to help developers build software more effectively. Recommending the right APIs for specific tasks has gained increasing attention among researchers and developers in recent years. To…
The use of several open source scientific packages in the Schr\"odinger Materials Science Suite will be discussed. A typical workflow for materials discovery will be described, discussing how open source packages have been incorporated at…
To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it - all while considering the…
Structural biology has made significant progress in determining membrane proteins, leading to a remarkable increase in the number of available structures in dedicated databases. The inherent complexity of membrane protein structures,…
The successful integration of high-temperature superconductors (HTS) into modern technologies requires consistent, accessible, and comprehensive material data, a need that is currently unmet due to the fragmented and incomplete nature of…
Methodology adapted from data science sparked the field of materials informatics, and materials databases are at the heart of it. Applying artificial intelligence to these databases will allow the prediction of properties of complex organic…