JARVIS-Tools: an open-source software package for data-driven atomistic materials design¶
NIST-JARVIS (Joint Automated Repository for Various Integrated Simulations) is an integrated framework for computational science using density functional theory, classical force-field/molecular dynamics and machine-learning. The jarvis-tools package consists of scripts used in generating and analyzing the dataset. The NIST-JARVIS official website is: https://jarvis.nist.gov . This project is a part of the Materials Genome Initiative (MGI) at NIST (https://mgi.nist.gov/).
For more details, checkout our latest article: The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design and YouTube videos
Capabilities¶
- Software workflow tasks for preprcessing and post-processing: VASP, Quantum Espresso, Wien2k BoltzTrap, Wannier90, LAMMPS, Scikit-learn, TensorFlow, LightGBM.
- Several examples: Notebooks and test scripts to explain the package.
- Several analysis tools: Atomic structure, Electronic structure, Spacegroup, Diffraction, 2D materials and other vdW bonded systems, Mechanical, Optoelectronic, Topological, Solar-cell, Thermoelectric, Piezoelectric, Dielectric, STM, Phonon, Dark matter, Wannier tight binding models, Point defects, Heterostructures, Magnetic ordering, Images, Spectrum etc.
- Database upload and download: Download JARVIS databases such as JARVIS-DFT, FF, ML, WannierTB, Solar, STM and also external databases such as Materials project, OQMD, AFLOW etc.
- Access raw input/output files: Download input/ouput files for JARVIS-databases to enhance reproducibility.
- Train machine learning models: Use different descriptors, graphs and datasets for training machine learning models.
- HPC clusters: Torque/PBS and SLURM.
- Available datasets: Summary of several datasets .
Installation¶
>>> pip install -U jarvis-tools
For detailed instructions, please see Installation instructions
Example function¶
>>> from jarvis.core.atoms import Atoms
>>> box = [[2.715, 2.715, 0], [0, 2.715, 2.715], [2.715, 0, 2.715]]
>>> coords = [[0, 0, 0], [0.25, 0.25, 0.25]]
>>> elements = ["Si", "Si"]
>>> Si = Atoms(lattice_mat=box, coords=coords, elements=elements)
>>> density = round(Si.density,2)
>>> print (density)
2.33
>>>
>>> from jarvis.db.figshare import data
>>> dft_3d = data(dataset='dft_3d')
>>> print (len(dft_3d))
36099
>>> from jarvis.io.vasp.inputs import Poscar
>>> for i in dft_3d:
... atoms = Atoms.from_dict(i['atoms'])
... poscar = Poscar(atoms)
... jid = i['jid']
... filename = 'POSCAR-'+jid+'.vasp'
... poscar.write_file(filename)
>>> dft_2d = data(dataset='dft_2d')
>>> print (len(dft_2d))
1070
>>> for i in dft_2d:
... atoms = Atoms.from_dict(i['atoms'])
... poscar = Poscar(atoms)
... jid = i['jid']
... filename = 'POSCAR-'+jid+'.vasp'
... poscar.write_file(filename)
>>> # Example to parse DOS data from JARVIS-DFT webpages
>>> from jarvis.db.webpages import Webpage
>>> from jarvis.core.spectrum import Spectrum
>>> import numpy as np
>>> new_dist=np.arange(-5, 10, 0.05)
>>> all_atoms = []
>>> all_dos_up = []
>>> all_jids = []
>>> for ii,i in enumerate(dft_3d):
all_jids.append(i['jid'])
... try:
... w = Webpage(jid=i['jid'])
... edos_data = w.get_dft_electron_dos()
... ens = np.array(edos_data['edos_energies'].strip("'").split(','),dtype='float')
... tot_dos_up = np.array(edos_data['total_edos_up'].strip("'").split(','),dtype='float')
... s = Spectrum(x=ens,y=tot_dos_up)
... interp = s.get_interpolated_values(new_dist=new_dist)
... atoms=Atoms.from_dict(i['atoms'])
... all_dos_up.append(interp)
... all_atoms.append(atoms)
... all_jids.append(i['jid'])
... filename=i['jid']+'.cif'
... atoms.write_cif(filename)
... break
... except Exception as exp :
... print (exp,i['jid'])
... pass
Find more examples at
References¶
Please see Publications related to JARVIS-Tools
Documentation¶
Correspondence¶
Please report bugs as Github issues (https://github.com/usnistgov/jarvis/issues) or email to kamal.choudhary@nist.gov.
Funding support¶
NIST-MGI (https://www.nist.gov/mgi).
Code of conduct¶
Please see Code of conduct