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.
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 |
