Overview
Welcome to JARVIS!
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. This website provides an interface for RESTful API for JARVIS-data based on NIST’s Materials Data Curation System (MDCS). Additionally, static web contents for JARVIS are also provided at NIST’s Center for Theoretical and Computational Materials Science (CTCMS).
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.
| Repository | Materials | Properties |
| JARVIS-FF | 1,471 bulk | Formation energies, elastic constants, surface and vacancy formation energies energies, phonon density of states, phonon bandstructures and IR/Raman modes |
| JARVIS-DFT | 30,039 bulk & 816 2D | Formation energies, electronic bandstructures and density of states, frequency-dependent dielectric functions (GGA/METAGGA), elastic constants, finite-size phonon density of states, bandstructures, IR/Raman modes, charge carrier effective masses, thermoelectric properties, magnetic moments |
| JARVIS-ML | Trained on 26,711 bulk | Formation energies, GGA/METAGGA bandgap, bulk & shear modulus |
Available Options
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