Related papers: OPTIMADE, an API for exchanging materials data
Object-oriented Application Programing Interfaces (APIs) support software reuse by providing pre-implemented functionalities. Due to the huge number of included classes, reusing and understanding large APIs is a complex task. Otherwise,…
The growth in variety and volume of OLTP (Online Transaction Processing) applications poses a challenge to OLTP systems to meet performance and cost demands in the existing hardware landscape. These applications are highly interactive…
Machine learning approaches, enabled by the emergence of comprehensive databases of materials properties, are becoming a fruitful direction for materials analysis. As a result, a plethora of models have been constructed and trained on…
One of the challenging problems in the multidatabase systems is to find the most viable solution to the problem of interoperability of distributed heterogeneous autonomous local component databases. This has resulted in the creation of a…
Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis…
The MMT language has been developed as a scalable representation and interchange language for formal mathematical knowledge. It permits natural representations of the syntax and semantics of virtually all declarative languages while making…
Mathematical formulae carry complex and essential semantic information in a variety of formats. Accessing this information with different systems requires a standardized machine-readable format that is capable of encoding presentational and…
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…
Artificial intelligence is reshaping scientific discovery, yet its use in materials research remains limited by fragmented computational ecosystems, reproducibility challenges, and dependence on commercial large language models (LLMs). Here…
MLI is an Application Programming Interface designed to address the challenges of building Machine Learn- ing algorithms in a distributed setting based on data-centric computing. Its primary goal is to simplify the development of…
This paper contains a brief discussion of an object evaluator which is based on principles of evaluations in a category. The main tool system referred as the Application Development Environment (ADE) is used to build database applications…
The emergence of data-driven computational materials science offers unprecedented opportunities to explore complex material landscapes, complementing experimental research with the discovery of novel compounds. To enable these developments,…
Materials informatics has emerged as a promisingly new paradigm for accelerating materials discovery and design. It exploits the intelligent power of machine learning methods in massive materials data from experiments or simulations to seek…
With the growing success of the social Web, most Web developers have to interact with at least one social Web platform, which implies studying the related API specifications. These are often only informally described, may contain errors,…
OpenLB is an object-oriented implementation of LBM. It is the first implementation of a generic platform for LBM programming, which is shared with the open source community (GPLv2). Since the first release in 2007, the code has been…
We discuss here our vision for an Open-Science platform for computational Materials Science. Such a platform needs to rely on three pillars, consisting of 1) open data generation tools (including the simulation codes, the scientific…
MPI is the most widely used interface for high-performance computing (HPC) workloads. Its success lies in its embrace of libraries and ability to evolve while maintaining backward compatibility for older codes, enabling them to run on new…
We introduce atomicrex, an open-source code for constructing interatomic potentials as well as more general types of atomic-scale models. Such effective models are required to simulate extended materials structures comprising many thousands…
Summary: The development of automated servers to predict the three-dimensional structure of proteins has seen much progress over the years. These servers make modeling simpler, but largely exclude users from the process. We present an…
The FAIR principles have transformed how computational data and workflows are shared in materials research, yet existing repositories can only serve pre-computed entries -- broad coverage is perpetually incomplete and cannot adapt to new…