CECAM (Centre Européen de Calcul Atomique et Moléculaire)

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PSI-K Electronic Structure Calculations Community

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European Theoretical Spectroscopy Facility

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European Materials Modeling Council

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Computational Chemistry List

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CCP9 UK ab-initio community

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List of computational chemistry software

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Scientific Computing

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Scientific Computing World

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SIAM (Society for Industrial and Applied Mathematics)

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Goldbeck Consulting

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European Centres of Excellence for computing applications

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The AIIDA Project

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AFLOW distributed materials property repository

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The Materials Project

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Materials Cloud

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The Open Quantum Materials Database

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PubChem Chemical Data Repository

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The Protein Data Bank

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Open Babel: The Open Source Chemistry Toolbox

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NanoHUB

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Materials Genome Initiative

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Atomic Simulation Environment

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The Cambridge Crystallographic Data Centre (CCDC)

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NAFEMS: International Association Engineering Modelling

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List of quantum chemistry and solid-state physics software

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List of software for molecular mechanics modeling

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List of molecular graphics software

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List of numerical-analysis software

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List of numerical libraries

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