{"@type": "dcat:Dataset", "accessLevel": "public", "accrualPeriodicity": "irregular", "bureauCode": ["006:55"], "contactPoint": {"fn": "Kamal Choudhary", "hasEmail": "mailto:kamal.choudhary@nist.gov"}, "description": "JARVIS (Joint Automated Repository for Various Integrated Simulations) is a repository designed to automate materials discovery using classical force-field, density functional theory, machine learning calculations and experiments.\n\nThe Force-field section of JARVIS (JARVIS-FF) consists of thousands of automated LAMMPS based force-field calculations on DFT geometries. Some of the properties included in JARVIS-FF are energetics, elastic constants, surface energies, defect formations energies and phonon frequencies of materials.\n\nThe Density functional theory section of JARVIS (JARVIS-DFT) consists of thousands of VASP based calculations for 3D-bulk, single layer (2D), nanowire (1D) and molecular (0D) systems. Most of the calculations are carried out with optB88vDW functional. JARVIS-DFT includes materials data such as: energetics, diffraction pattern, radial distribution function, band-structure, density of states, carrier effective mass, temperature and carrier concentration dependent thermoelectric properties, elastic constants and gamma-point phonons.\n\nThe Machine-learning section of JARVIS (JARVIS-ML) consists of machine learning prediction tools, trained on JARVIS-DFT data. Some of the ML-predictions focus on energetics, heat of formation, GGA/METAGGA bandgaps, bulk and shear modulus.", "distribution": [{"accessURL": "https://doi.org/10.18434/M3HQ1W"}, {"accessURL": "https://www.ctcms.nist.gov/~knc6/JVASP.html", "format": "text/html", "title": "JARVIS for DFT"}, {"accessURL": "https://www.ctcms.nist.gov/~knc6/periodic.html", "format": "text/html", "title": "JARVIS for Force-fields"}], "identifier": "5BD81D0B67AA9AFAE0531A57068100201871", "keyword": ["Density functional theory", "JARVIS", "MDCS", "MGI", "RESTAPI", "automation", "classical interatomic potential", "force-field", "python"], "landingPage": "https://www.ctcms.nist.gov/~knc6/JARVIS.html", "language": ["en"], "license": "https://www.nist.gov/open/license", "modified": "2017-10-18", "programCode": ["006:045"], "publisher": {"@type": "org:Organization", "name": "National Institute of Standards and Technology"}, "references": ["https://www.nature.com/articles/s41598-017-05402-0", "https://www.nature.com/articles/sdata2016125"], "theme": ["Chemistry: Chemical thermodynamics and chemical properties", "Chemistry: Molecular characterization", "Chemistry: Theoretical chemistry and modeling", "Electronics: Optoelectronics", "Electronics: Semiconductors", "Electronics: Thin-film electronics", "Materials : Materials characterization", "Materials : Modeling and computational material science", "Physics: Atomic, molecular, and quantum", "Physics: Condensed matter", "Physics: Optical physics"], "title": "JARVIS: Joint Automated Repository for Various Integrated Simulations"}