Dr. JENA's repositories
PaiNN-model
This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
aiida-vasp
A plugin to AiiDA for running simulations with VASP
euphonic-validation
A repository to store output from Ab2tds/OClimax/Euphonic, to validate Euphonic's phonon frequency and inelastic neutron scattering intensity calculations
Fourthorder
In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). Please post your questions in the 'Discussion' section of FourPhonon repository.
interphon
Interfacial Phonon code
irvsp
IRVSP: To obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10.1016/j.cpc.2020.107760.
LobsterAutomation
This is a package to reproduce the publication on Lobster automation
magnetic-topological-materials
Supplementary material for N. C. Frey, M. K. Horton, J. M. Munro, S. M. Griffin, K. A. Persson, and V. B. Shenoy, Science Advances 09 Dec 2020: Vol. 6, no. 50, eabd1076 DOI: 10.1126/sciadv.abd1076
monitor_VASP_convergence
Plots the evolution of forces and energy from VASP's OUTCAR file. Useful for analyzing optimization progression between or during job submissions.
MPInterfaces
Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents).
PhononFlow
A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.
phtools
Tools for the visualization of phonon results
PlotDigitizer
A Python utility to digitize plots.
pyiron_atomistics
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
pymatgen-analysis-alloys
pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing data relevant to these systems.
qet
Tools for carrying out high-throughput calculations using Quantum Espresso.
tool-layer-raman-ir
A tool to compute and visualize Raman-active and Infrared-active modes in layered materials
Tools
DFT post processing tools
tools-barebone
A framework to develop apps that can be contributed in the Work/Tools section of the Materials Cloud
TopMat
An automatic workflow to search for topological materials in 1651 magnetic space groups. Ref: J. Gao, et al. "Magnetic band representations, Fu-Kane-like symmetry indicators, and magnetic topological materials", Phys. Rev. B 106, 035150 (2022). https://doi.org/10.1103/PhysRevB.106.035150
UnconvMat
to solve the aBR decomposition online for an unconventional material or obstructed atomic insulator (OAI). "Unconventional materials", Sci. Bul. 67(6), 598-608 (2022).
VaspGibbs
A simple way to calculate Gibbs free energy from Vasp calculations
vasppy
A Python suite for manipulating VASP input and output
workshop-july-2022
Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
xrpostprocessing
Scripts for X-ray postprocessing with USPEX