Dr. JENA's repositories
allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
almaBTE
almaBTE fork
atomate2
atomate2 is a library of computational materials science workflows
atomate2-lammps
An add-on package for atomate2 that implements workflows for the LAMMPS molecular dynamics code.
atomvision
Deep learning framework for atomistic image data; https://pages.nist.gov/jarvis_leaderboard/
automag
Automatic search for the most stable magnetic state of a given structure
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
effmass
Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.
elate
ELATE: Elastic tensor analysis
hippynn
python library for atomistic machine learning
icsg3d
3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
jarvis
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
kaldo
Anharmonic Lattice Dynamics
maml
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
optimade-python-tools
Tools for implementing and consuming OPTIMADE APIs in Python
p2ptrans
An algorithm to match crystal structures atom-to-atom
PhononIrep
A phonon irreducible representations calculator
python-sscha
The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).
qhull
Qhull development for www.qhull.org -- Qhull 2020.2 (8.1-alpha1) at https://github.com/qhull/qhull/wiki
ShakeNBreak
Defect structure-searching method employing chemically-guided bond distortions to locate ground-state and metastable structures of point defects in solid materials.
ShengBTE
Fork of ShengBTE
SLME-fortran90
SLME implementation in Fortran90
SpaceGroupIrep
A mathematica package for irreducible representations of space group
SQE_phonon
Phonon dynamical structure factor calculation
ThermoPlotter
A tool for making data analysis and plotting scripts for thermoelectrics codes used in computational materials science.
VASP_ldos_map
Methods for interpolating the local density of states (ldos) from a VASP calculation. The ldos is weighted by the tunneling probability from a specified position above the surface, producing results analogous to a scanning tunneling microscopy experiment.
VASPBAUM
BAnd Unfolding Machinery for VASP (VASP-BAUM)