DatasetSummary.rst

• A summary of the projects

  Projects	Brief description
  JARVIS-DFT	Density functional theory calculation database for ~40000 3D and ~1000 2D materials. Some of the material-properties include: Heat of formation, Crystal-structural data using OptB88vdW, PBE, LDA functionals, Bandgaps using semi-local, meta-GGA, HSE06 and other beyond DFT methods, Electron and phonon-bandstructures, Elastic, Piezoelectric, Thermoelectric, Dielectric tensors, Exfoliation energies for low-diemnsional materials, Frequency dependent dielectric function, Absorption coefficients, Work-function for 2D materials, Infrared and Raman intensities, Electric field gradient, Magnetic moment, Solar-cell efficiencies, Scanning Tunneling Microscopy (STM) images, Topological spin-orbit spillage, converged k-point and plane wave cut-offs, Wannier-tight binding Hamiltonian parameters and more. The website for JARVIS-DFT: https://www.ctcms.nist.gov/~knc6/JVASP.html
  JARVIS-FF	Classical molecular dynamics calculation database for ~2000 3D materials with interatomic potential/force-fields. Some of the properties included in JARVIS-FF are energetics, elastic constants, surface energies, defect formations energies and phonon frequencies of materials. The website for JARVIS-FF: https://www.ctcms.nist.gov/~knc6/periodic.html
  JARVIS-ML	Machine learning prediction tools trained on the JARVIS-DFT data. Some of the ML-prediction models are for Heat of formation, GGA/METAGGA bandgaps, Refractive indices, Bulk and shear modulus, Magnetic moment, Thermoelectric, Piezoelectric and Dielectric properties properties, Exfoliation energies, Solar-cell efficiency, and STM image classification. The website for JARVIS-ML: https://www.ctcms.nist.gov/jarvisml
  JARVIS-Het.	Heterostructure design tools for 2D materials in the JARVIS-DFT database. Some of the properties available are: work function, Band-alignment, and Heterostructure classification. JARVIS-Heterostructure website: https://www.ctcms.nist.gov/jarvish
  JARVIS-PV	Solar-cell/Photovoltaic cell design tools. Dataset is made available and the website will be available soon.
  JARVIS-STM	Scanning-tunneling microscopy images for 2D materials. https://jarvis.nist.gov/jarvisstm/.
  JARVIS-WTB	Wannier Tight Binding Hamiltonian parameter dataset. Website: https://www.ctcms.nist.gov/jarviswtb
  JARVIS-EFG	Electric field gradient dataset. Dataset will be made available and the website will be available soon.
  Downloads	Download raw metadat at: https://www.ctcms.nist.gov/~knc6/downloads.html