Dr. JENA's Projects
High-throughput calculations with Abinit
a handful of scripts for pre/post processing abinit calcs
Open-source library for analyzing the results produced by ABINIT
Abinit tutorials based on AbiPy
ab initio Transmission Electron Microscopy
Anisotropic Coefficients of Thermal Expansion
Atomic interaction potentials based on artificial neural networks
AICON2: A program for calculating transport properties quickly and accurately
A plugin to AiiDA for running simulations with VASP
Ab initio simulator for thermal transport and lattice anharmonicity
Atomistic Line Graph Neural Network; https://pages.nist.gov/jarvis_leaderboard/
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
almaBTE fork
Ab initio model for mobility and conductivity calculation by using Rode Algorithm
A python package to analyze Molecular Dynamics (MD) trajectories of amorphous Metal-Organic Frameworks (MOFs).
Electronic transport properties from first-principles calculations
A simple wrapper of the phonopy irreps module for finding irreduciple representations of the phonon modes in anaddb output
Fortran code which simulates angle-resolved ultra-violet photoemission spectroscopy (ARUPS) intensity maps based on initial states from a VASP calculation (WAVECAR-file).
Blender extensions for illustrations of phonons
atomate is a powerful software for computational materials science and contains pre-built workflows.
atomate2 is a library of computational materials science workflows
An add-on package for atomate2 that implements workflows for the LAMMPS molecular dynamics code.
Atomistic Calculations on Quantum Computers
Deep learning framework for atomistic image data; https://pages.nist.gov/jarvis_leaderboard/
Automatic search for the most stable magnetic state of a given structure