JARVIS-ToolsΒΆ
- JARVIS-Tools
- Tutorials
- How to analyze an atomic structure
- How to setup/analyze DFT calculations using VASP
- How to setup a single calculation
- How to setup high-throughput calculations
- How to plot electronic bandstructure and DOS
- How to obtain elastic constants
- How to plot generate an STM/STEM image
- How to plot generate a dielectric function spectra and solar eff.
- How to generate/use electronic Wannier tight binding model
- How to generate Fermi-surfaces
- How to run BoltzTrap for transport properties
- How to make heterostructures/interfaces
- How to get IR/Raman spectra
- How to get piezoelectic/dielecrric/BEC constants
- How to get electric field gradients
- How to get work-function of a surface
- How to get exfoliation energy of a 2D material
- How to run/analyze MD static/dynamic calculation using LAMMPS
- How to run/analyze DFT static calculation using Quantum espresso
- How to traing JARVIS-CFID ML models using sklearn/lightgbm
- How to traing JARVIS-ALIGNN ML models using PyTorch
- How to use quantum computation algorithms using Qiskit/Tequila/Pennylane
- Databases
- JARVIS-DFT
- JARVIS-Formation energy and bandgap
- JARVIS-2D Exfoliation energies
- JARVIS-MetaGGA (dielectric function and SLME, solar cells)
- JARVIS-STM and STEM
- JARVIS-WannierTB
- JARVIS-Elastic constants
- JARVIS-Topological materials (Spin-orbit Spillage)
- JARVIS-DFPT (Piezoelectric, IR, Raman, dielectric, BEC)
- JARVIS-BoltzTrap (Thermoelectrics coeff, eff. mass)
- JARVIS-Magnetic moments
- JARVIS-DFPT (Piezoelectric, IR, dielectric)
- JARVIS-EFG
- JARVIS-PBE0 and HSE06
- JARVIS-Heterostructure
- JARVIS-EDOS-PDOS
- JARVIS-Kpoint and cut-off
- JARVIS-FF
- JARVIS-RAW Files
- External datasets used for ML training
- JARVIS-DFT
- Gallery
- Publications
- API Reference