Related papers: OPTIMADE, an API for exchanging materials data
The availability and easy access of large scale experimental and computational materials data have enabled the emergence of accelerated development of algorithms and models for materials property prediction, structure prediction, and…
The intensive need of atomic data is expanding continuously in a wide variety of applications (e.g. fusion energy and astrophysics, laser-produced, plasma researches, and plasma processing).This paper will introduce our ongoing research…
APIs have become the prominent technology of choice for achieving inter-service communications. The growth of API deployments has driven the urgency in addressing its lack of security standards. API Security is a topic for concern given the…
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…
In energy modelling, open data and open source code can help enhance traceability and reproducibility of model exercises which contribute to facilitate controversial debates and improve policy advice. While the availability of open power…
High-performance computing platforms are becoming more and more heterogeneous, which makes it very difficult for researchers and scientific software developers to keep up with the rapid changes on the hardware market. In this paper, the…
The acceleration of materials discovery requires digital platforms that go beyond data repositories to embed learning, optimization, and decision-making directly into research workflows. We introduce DataScribe, an AI-native, cloud-based…
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…
This work presents an extension to MPI supporting the one-sided communication model and window allocations in storage. Our design transparently integrates with the current MPI implementations, enabling applications to target MPI windows in…
In recent years, a variety of digital repository and archival systems have been developed and adopted. All of these systems aim at hosting a variety of compound digital assets and at providing tools for storing, managing and accessing those…
Modern software engineering increasingly relies on open, community-driven standards, yet how such standards are created in fast-evolving domains like AI-powered systems remains underexplored. This paper presents a detailed experience report…
In the digital era, the widespread use of APIs is evident. However, scalable utilization of APIs poses a challenge due to structure divergence observed in online API documentation. This underscores the need for automatic tools to facilitate…
Integrating open data sources can yield high value information but raises major problems in terms of metadata extraction, data source integration and visualization of integrated data. In this paper, we describe WebSmatch, a flexible…
The Open Annotation Core Data Model specifies an interoperable framework for creating associations between related resources, called annotations, using a methodology that conforms to the Architecture of the World Wide Web. Open Annotations…
HIVE4MAT is a linked data interactive application for navigating ontologies of value to materials science. HIVE enables automatic indexing of textual resources with standardized terminology. This article presents the motivation underlying…
The discovery of new materials as well as the determination of a vast set of materials properties for science and technology is a fast growing field of research, with contributions from many groups worldwide. Materials data from individual…
As the amount of textual data in various fields, including software development, continues to grow, there is a pressing demand for efficient and effective extraction and presentation of meaningful insights. This paper presents a unique…
Computational acceleration of performance-metric-based materials discovery via high-throughput screening and machine learning methods is becoming widespread. Nevertheless, development and optimization of the opto-electronic properties that…
This document describes the Data Access Layer Interface (DALI). DALI defines the base web service interface common to all Data Access Layer (DAL) services. This standard defines the behaviour of common resources, the meaning and use of…
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…