JARVIS: Joint Automated Repository for Various Integrated Simulations
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.
The 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.
The 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.
The 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.
Resources
3 resources available
-
Resource 1
FILE -
JARVIS for DFT
TEXT/HTML -
JARVIS for Force-fields
TEXT/HTML
Find Related Datasets
Search by Tags
Click any tag below to search for similar datasets
Complete Metadata
| @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. The 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. The 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. The 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" }, { "title": "JARVIS for DFT", "format": "text/html", "accessURL": "https://www.ctcms.nist.gov/~knc6/JVASP.html" }, { "title": "JARVIS for Force-fields", "format": "text/html", "accessURL": "https://www.ctcms.nist.gov/~knc6/periodic.html" } ] |
| 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 |
{ "name": "National Institute of Standards and Technology", "@type": "org:Organization" } |
| 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 |
