aflow.org: A Web Ecosystem of Databases, Software and Tools

Abstract

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 diversity of users' experience levels and usage needs. The recently formulated FAIR principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow_org, a web ecosystem developed to provide FAIR - compliant access to the AFLOW databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow_org goes beyond data-access by providing applications to important features of the AFLOW software, assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW tutorials and materials science education to a global and diverse audiences will also be presented.

32 pages, 8 figures

References in corpus (6)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• High-Throughput Computational Screening of thermal conductivity, Debye temperature and Grüneisen parameter using a quasi-harmonic Debye Model
• A RESTful API for exchanging Materials Data in the AFLOWLIB.org consortium
• Spectral descriptors for bulk metallic glasses based on the thermodynamics of competing crystalline phases
• aflow++: a C++ framework for autonomous materials design
• Automated coordination corrected enthalpies with AFLOW-CCE

Cited by in corpus (14)

• Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
• aflow++: a C++ framework for autonomous materials design
• A New Group of Two-Dimensional Non-van der Waals Materials with Ultra Low Exfoliation Energies
• The AFLOW Library of Crystallographic Prototypes: Part 4
• Machine Learned Interatomic Potentials for Ternary Carbides trained on the AFLOW Database
• Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation
• AFLOW4: heading toward disorder
• QH-POCC: taming tiling entropy in thermal expansion calculations of disordered materials
• Energy landscape and phase competition of CsV3Sb5-, CsV6Sb6-, and TbMn6Sn6-type Kagome materials
• Soliquidy: a descriptor for atomic geometrical confusion
• Non-van der Waals Heterostructures
• M-CODE: Materials Categorization via Ontology, Dimensionality and Evolution
• Synergistic Fusion of Multi-Source Knowledge via Evidence Theory for High-Entropy Alloy Discovery
• High-Throughput Prediction of Exfoliable Non-van der Waals Materials from a Universal Potential