David Brough edited Intro.md  over 8 years ago

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- Current practices for developing Materials Data Analytics Tool-Sets are highly localized within a few individual groups resulting in major inefficiency (unnecessary duplication of codes, inadequate verification and validation of multiple instantiations of code, not engaging the right talent for the right task, etc.)   - Community development and sharing of code repositories has been successful in certain science communities. Advantages of this approach include increased e-teaming and e-collaborations, vastly improved code hygiene, promotion of open science, rapid verification and validation, and a dramatic increase in overall productivity.   - Community development of a materials data analytics tool-set can significantly change the landscape of the emerging cross-disciplinary field of Materials Informatics and address the critical needs outlined in MGI and ICME. This is probably the only practical way to get materials scientists and computer scientists to establish meaningful, mutually beneficial, and highly productive collaborations. Current efforts in materials science are:  -The Materials Project is currently powered by Matgen \cite{Ong_2013}  - PyMatgen http://pymatgen.org/ Integrated tools in python from first prinicples (DFT and MD) for thermodynamic and electrical quantities with applications in functional materials.  - PRedictive Integrated Structural Materials Science (PRISMS) http://www.prisms-center.org/#/home - ICME tool and datastorage for the Metals community focusing on microstructure evolution and mechanical properties. Presenece on github https://github.com/prisms-center. C++ and Python, first public release in Aug/Sept of 2015.  - NIST Data Gateway http://srdata.nist.gov/gateway/gateway?dblist=0 - Over 100 free and paid querirbale on-line materials databases. Some exmaple of data are atomic sturcuture, thermodynamics, kinetics, fundamental physical constants, x-ray spectroscopy, and more.   - NIST D Space  - NIST Materials Data Curation Systems (MDCS)  - Computational Materials Data Network (CMD Network) http://www.asminternational.org/web/cmdnetwork/home - Founded by ASM International, CMD Network is a data focus project that faciliates data warehousing, sharing and collaborations.  - Open Quantum Materials Database (OQMD) \cite{saal2013materials}- Open source data respository for phase diagrams and electronic ground states computing using DFT. OQMD also offers visualizatoin tools and a Python API.  - Granta  - MatWeb http://www.matweb.com/ - Database containing materials properties for over 100,000 materials.  - Other projects http://materials-informatics-lab.github.io/material-hammers/  - PyMKS aims to seed and nurture an emergent user group in the materials data analytics for establishing homogenization and localization linkages by leveraging open source scientific and machine learning packages in Python. The approach used to develop PyMKS as well as several examples are presented. This paper is a call to others interested in participating in this open science activity.