JARVIS-Tools
JARVIS-Tools
About
Capabilities
Installation
Using pip
Using conda
Example function
Citing
Module details
Correspondence
Funding support
Code of conduct
Tutorials
How to analyze an atomic structure
How to get RDF, ADF, DDF
How to get XRD paterns
How to make defects
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 calculation
How to analyze data
How to run/analyze DFT static calculation using Quantum espresso
How to setup a single calculation
How to setup high-throughput calculations
How to traing JARVIS-CFID ML models using sklearn/lightgbm
How to train chemical formula only datasets
How to train regression model
How to traing JARVIS-ALIGNN ML models using PyTorch
How to train regression model
How to train classification model
How to use quantum computation algorithms using Qiskit/Tequila/Pennylane
How to generate circuit model
How to run cals. on simulators
How to run cals. on actual quantum computers
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
Energetics
Elastic constants
Vacancy formation energy
Surface energy and Wulff-plots
Phonon DOS
JARVIS-RAW Files
JARVIS-DFT structure relaxation
JARVIS-DFT Elastic constants/finite difference
JARVIS-WannierTB
JARVIS-STM and STEM
External datasets used for ML training
Materials project dataset
QM9 dataset
OQMD dataset
AFLOW dataset
Polymer genome dataset
COD dataset
OMDB dataset
QMOF dataset
C2DB dataset
HPOV dataset
Gallery
Electronic bandstructure
Phonon bandstructure
STM and STEM image
RDF, ADF, DDF plots
IR spectra
Periodic table trends
Publications
JARVIS-Overview
JARVIS-FF
JARVIS-DFT related
JARVIS-ML related
JARVIS-QC related
JARVIS-QETB related
API Reference
jarvis
Submodules
jarvis.ai
jarvis.analysis
jarvis.core
jarvis.db
jarvis.io
jarvis.tasks
Attributes
Functions
Package Contents
__version__
test()
JARVIS-Tools
API Reference
jarvis
jarvis.tasks
jarvis.tasks.lammps
View page source
jarvis.tasks.lammps
¶
Modules for high-throughput LAMMPS calculations.
Submodules
¶
jarvis.tasks.lammps.lammps
jarvis.tasks.lammps.templates