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Towards the effective utilization of newly generated computational data, a number of da- tabases with many computed material properties have been recently established as summarized in Table 8.1 [2]. While these databases provide useful information (primarily properties of crys- talline, bulk materials at low temperatures), they are too limited for the goal of sustainable fuels and chemicals, which relies on the properties of material surfaces, interfaces, and defects and their interactions with molecules over a wide range of experimental conditions. 8 Table 8.1: List of current major materials data infrastructures including the services they provide. Open Access: provides partial or full free access to data. Computational data: contains data originating from software simulations. Experimental data: contains data originating from experiments. Data upload: Allows upload of own data, with the possibility of issuing Digital Object Identifiers (DOIs). Workflow management tools: provides or collaborates in the development of open-source software tools for workflow management. Web API: data can be accessed remotely with automated scripts. Data analysis tools: provides online or offline data analysis tools, including machine learning. Reproduced from reference [2]. References for each individual database can be found in reference [3]. *Upload requires access to private/institutional storage space. **Open Access to a subset of data. Open Comp. Access data Exp. data Data upload (DOIs) Workflow manage- ment tools Web API Data analysis tools AFLOW Computational Materials Repository Crystallography Open Database HTEM Khazana MARVELNCCR Materials Data Facility (MDF) Materials Project MatNavi/NIMS NOMAD CoE Open Quantum Materials Database Open Materials Database SUNCAT Citrine Informatics Exabyte.io Granta Design Materials Design MaterialsZone (DOI)* (DOI) ** TABLE II. Services provided by the selected materials data infrastructures. Open Access: provides partial or full free access to data. Computational data: contains data originating from software simulations. Experimental data: contains data originating from experiments. Data upload: Allows upload of own data, with the possibility of issuing Digital Object Identifiers (DOIs). Workflow management tools: provides or collaborates in the development of open-source software tools for workflow management. In terms of experimental data, there are essentially no open, publicly available databases Web API: data can be accessed remotely with automated scripts. Data analysis tools: provides online or offline data analysis tools, including machine learning. with extensive amounts of systematic data for heterogeneous catalysis currently. Traditionally, the *Upload requires access to private/institutional storage space. **Open Access to a subset of data. sharing of data within the field has not been considered a main priority, and building momentum 81PDF Image | sustainable production of fuels and chemicals
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