nityasagarjena
~|Material Science Researcher/~ /Email: nityasagarjena@gmail.com/ ^Google Scholar Link^: https://scholar.google.com/citations?user=zb62DWsAAAAJ&hl=en
Scientific Computing for Material PropertiesEurope
Pinned Repositories
2D-ElATools
a2f
abiflows
High-throughput calculations with Abinit
abinit-scripts
a handful of scripts for pre/post processing abinit calcs
AbInitio
abinitostudio
abipy
Open-source library for analyzing the results produced by ABINIT
BoltzTraP_Tools
BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA
PaiNN-model
This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
VASProcar-Python-tools-for-DFT-calculations
Python 3 code for extracting information and results from the following VASP output files (CONTCAR, KPOINTS, OUTCAR, PROCAR, DOSCAR, LOCPOT, PARCHG and vasprun.xml).
nityasagarjena's Repositories
nityasagarjena/PaiNN-model
This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
nityasagarjena/a2f
nityasagarjena/aiida-vasp
A plugin to AiiDA for running simulations with VASP
nityasagarjena/awesome-machine-learning-interatomic-potentials
nityasagarjena/DielectricRelaxation
nityasagarjena/elastic_vasp
nityasagarjena/euphonic-validation
A repository to store output from Ab2tds/OClimax/Euphonic, to validate Euphonic's phonon frequency and inelastic neutron scattering intensity calculations
nityasagarjena/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.
nityasagarjena/interphon
Interfacial Phonon code
nityasagarjena/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.
nityasagarjena/LobsterAutomation
This is a package to reproduce the publication on Lobster automation
nityasagarjena/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
nityasagarjena/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.
nityasagarjena/MPInterfaces
Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents).
nityasagarjena/phana
nityasagarjena/PhononFlow
A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.
nityasagarjena/phtools
Tools for the visualization of phonon results
nityasagarjena/PlotDigitizer
A Python utility to digitize plots.
nityasagarjena/pyiron_atomistics
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
nityasagarjena/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.
nityasagarjena/qet
Tools for carrying out high-throughput calculations using Quantum Espresso.
nityasagarjena/tool-layer-raman-ir
A tool to compute and visualize Raman-active and Infrared-active modes in layered materials
nityasagarjena/Tools
DFT post processing tools
nityasagarjena/tools-barebone
A framework to develop apps that can be contributed in the Work/Tools section of the Materials Cloud
nityasagarjena/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
nityasagarjena/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).
nityasagarjena/VaspGibbs
A simple way to calculate Gibbs free energy from Vasp calculations
nityasagarjena/vasppy
A Python suite for manipulating VASP input and output
nityasagarjena/workshop-july-2022
Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
nityasagarjena/xrpostprocessing
Scripts for X-ray postprocessing with USPEX