aflow++: a C++ framework for autonomous materials design

Abstract

The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets - facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems

47 pages, 14 figures

References in corpus (26)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• High-throughput electronic band structure calculations: challenges and tools
• The Alloy Theoretic Automated Toolkit: A User Guide
• AFLOW: An automatic framework for high-throughput materials discovery
• The Role of Relative Entropy in Quantum Information Theory
• High-entropy high-hardness metal carbides discovered by entropy descriptors
• Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit
• On-the-fly Closed-loop Autonomous Materials Discovery via Bayesian Active Learning
• Generating derivative structures: Algorithm and applications
• Predicting Crystal Structures with Data Mining of Quantum Calculations
• Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic
• 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
• Relative Entropy: Free Energy Associated with Equilibrium Fluctuations and Nonequilibrium Deviations
• Ab initio vibrational free energies including anharmonicity for multicomponent alloys
• Structural properties and enthalpy of formation of magnesium hydride from quantum Monte Carlo calculations
• A high-throughput ab initio review of platinum-group alloy systems
• Effective and accurate representation of extended Bloch states on finite Hilbert spaces
• Accurate tight-binding Hamiltonian matrices from ab-initio calculations: Minimal basis sets
• aflow.org: A Web Ecosystem of Databases, Software and Tools
• Accurate Tight-Binding Hamiltonians for 2D and Layered Materials
• The AFLOW Library of Crystallographic Prototypes: Part 3
• Automated coordination corrected enthalpies with AFLOW-CCE
• Stable ordered structures of binary technetium alloys from first principles
• QH-POCC: taming tiling entropy in thermal expansion calculations of disordered materials

Cited by in corpus (13)

• aflow.org: A Web Ecosystem of Databases, Software and Tools
• Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
• A New Group of Two-Dimensional Non-van der Waals Materials with Ultra Low Exfoliation Energies
• Enhancing the Accuracy of Density Functional Tight Binding Models Through ChIMES Many-body Interaction Potentials
• 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
• A priori procedure to establish spinodal decomposition in alloys
• QH-POCC: taming tiling entropy in thermal expansion calculations of disordered materials
• MC3D: The Materials Cloud computational database of experimentally known stoichiometric inorganics
• Non-van der Waals Heterostructures
• Synergistic Fusion of Multi-Source Knowledge via Evidence Theory for High-Entropy Alloy Discovery
• GEWUM: General Exploration Workflow for the Utopia of Materials: A Unified Platform for Automated Structure Generation, Selection, and Validation