sudarshanv01
Postdoc at Lawrence Berkeley National Lab / University of California, Berkeley
Univeristy of California, BerkeleyBerkeley
Pinned Repositories
aiida-ase
AiiDA plugin for ASE
bondnet
A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
catchemi
Implements the expressions for combining the Newns-Anderson model with the Hammer-Norskov for the orthogonalisation term
catmap
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
coeffnet
Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.
kinetic-modelling-CO2R
Kinetics modelling scripts for CO2 to CO scaling paper
newns-anderson
Scripts to use CatChemi to generate figure for thje manuscript "Limits to scaling relations betwen adsorption energies?"
single-atom-alloys
Scripts to calculate the Newns-Anderson and orthogonalisation energy for single atom alloys. See: Free-Atom-Like d States Beyond the Dilute Limit of Single-Atom Alloys A.S. Rosen, S. Vijay, K.A. Persson.
tpd-analyse
First order Temperature Programmed Desorption analysis package
py4vasp
Python interface for VASP
sudarshanv01's Repositories
sudarshanv01/coeffnet
Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.
sudarshanv01/newns-anderson
Scripts to use CatChemi to generate figure for thje manuscript "Limits to scaling relations betwen adsorption energies?"
sudarshanv01/tpd-analyse
First order Temperature Programmed Desorption analysis package
sudarshanv01/catchemi
Implements the expressions for combining the Newns-Anderson model with the Hammer-Norskov for the orthogonalisation term
sudarshanv01/kinetic-modelling-CO2R
Kinetics modelling scripts for CO2 to CO scaling paper
sudarshanv01/bondnet
A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
sudarshanv01/single-atom-alloys
Scripts to calculate the Newns-Anderson and orthogonalisation energy for single atom alloys. See: Free-Atom-Like d States Beyond the Dilute Limit of Single-Atom Alloys A.S. Rosen, S. Vijay, K.A. Persson.
sudarshanv01/aiida-catmap
AiiDA plugin for CatMAP
sudarshanv01/aiida-common-workflows
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
sudarshanv01/CO_on_gold_papers
Scripts to reproduce figures in interaction of CO with poly-crystalline gold in gas phase and electrochemical environments manuscript.
sudarshanv01/MPcat
An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution of Jaguar and AutoTS calculations for molecular thermodynamics and kinetics.
sudarshanv01/acwf-verification-scripts
Scripts to run and perform data analysis on the AiiDA common workflows (ACWF) subproject on verification
sudarshanv01/aiida-ase
AiiDA plugin for ASE
sudarshanv01/aiida-ase-test
A simple test example
sudarshanv01/catmap
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
sudarshanv01/catmap-mirror
Mirror of official CatMAP repository, contains the numbers solver.
sudarshanv01/aiida-quantumespresso
The official AiiDA plugin for Quantum ESPRESSO
sudarshanv01/atomate
atomate is a powerful software for computational materials science and contains pre-built workflows.
sudarshanv01/call_py_fort
Call python from fortran
sudarshanv01/catmap-solver-testing
Testing numbers-solver of CatMAP.
sudarshanv01/electroparser
Parsers generated through my PhD for different methods
sudarshanv01/fireworks
The Fireworks Workflow Management Repo.
sudarshanv01/HiPRGen
sudarshanv01/ir-raman-co
Scripts for the comparison of IR and Raman intensities for CO on metal surfaces
sudarshanv01/py4vasp
Python interface for VASP
sudarshanv01/py4vasp-feedstock
A conda-smithy repository for py4vasp.
sudarshanv01/pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
sudarshanv01/rxnrep
Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
sudarshanv01/sudarshanv01
Config files for my GitHub profile.
sudarshanv01/VASPsol
Solvation model for the plane wave DFT code VASP.