Welcome to NIST-JARVIS!
NIST-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, developed by Dr. Kamal Choudhary at NIST.
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.
|JARVIS-FF||1471 bulk||Formation energies, elastic constants, surface and vacancy formation energies energies, phonon density of states, phonon bandstructures and IR/Raman modes|
|JARVIS-DFT||30039 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, topological spillage, charge carrier effective masses, thermoelectric properties, magnetic moments|
|JARVIS-ML||Trained on 26,711 bulk||Formation energies, GGA/METAGGA bandgap, bulk & shear modulus|
More details coming soon !