Jarvisnist

welcome to jarvis! jarvis-nist (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, carrie