- HOME
- JARVIS-DFT
- JARVIF-FF
- JARVIF-ML
- MDCS
- Github
- Publications
- News
- Workshops
- Docs
- Other links
- Jobs
- Contact

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.

Repository | Materials | Properties |

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 |

** Presentation slides for brief overview.**

More details coming soon !

NIST Disclaimer