MP-Complete
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The MP-Complete science gateway is a user-friendly, accessible platforms for researchers to perform first principles calculations on novel and existing materials. A key feature is its tight integration with the Materials Project (www.materialsproject.org), an open science database of computed data on tens of thousands of materials, to greatly expand the spectrum of analyses that can be performed on computed data and to reduce duplication of calculations. The MP-Complete science gateway serves the materials science, computational physics and chemistry communities by developing software, algorithms, databases and web tools that provide a user-friendly, accessible means for researchers to perform first principles calculations on novel and existing materials. A key feature is its tight integration with the Materials Project (www.materialsproject.org), an open science database of computed data on tens of thousands of materials, to greatly expand the spectrum of analyses that can be performed on computed data and to reduce duplication of calculations. The MP-Complete gateway aims to provide the following benefits to the materials science, computational physics and chemistry communities: i. A user-friendly web interface that integrates a Materials Design Environment (MDE) with backend infrastructure that allows users to run computationally demanding first principles calculations on HPC resources without requiring them to deal with the complexities of electronic structure codes, job scheduling, MPI and Linux operating systems. This Software-as-a-Service (SaaS) system provides workflow management, error correction, database storage and analysis for first principles calculations. ii. Researchers can address scientific questions regardless of local infrastructure or resources. iii. Robust “one-click” workflows have been developed to compute common materials properties of interest (e.g., formation energies, phase stability, density of states and band structures) and application-driven properties (e.g., battery voltages and safety), and the list of supported properties is continuously being expanded. iv. A powerful open-source software stack that has been robustly tested over tens of thousands of materials and has a large developer community that provides continued updates and support. v. Tight integration with Materials Project vastly improves resource usage and scope of materials analyses. “Instant” answers can be provided if data already exists within the Materials Project database without the need for further computationally expensive calculations, and analyses that require amalgamation of data for multiple materials (e.g., prediction of phase stability) can be provided with minimal additional calculations.
ongsp@ucsd.edu
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