Sudarshan Vijay's Projects
Scripts to run and perform data analysis on the AiiDA common workflows (ACWF) subproject on verification
AiiDA plugin for ASE
A simple test example
AiiDA plugin for CatMAP
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
The official AiiDA plugin for Quantum ESPRESSO
Find plugins for AiiDA
atomate is a powerful software for computational materials science and contains pre-built workflows.
A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
Call python from fortran
Implements the expressions for combining the Newns-Anderson model with the Hammer-Norskov for the orthogonalisation term
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
Mirror of official CatMAP repository, contains the numbers solver.
Testing numbers-solver of CatMAP.
Scripts to reproduce figures in interaction of CO with poly-crystalline gold in gas phase and electrochemical environments manuscript.
Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.
Parsers generated through my PhD for different methods
The Fireworks Workflow Management Repo.
Scripts for the comparison of IR and Raman intensities for CO on metal surfaces
Kinetics modelling scripts for CO2 to CO scaling paper
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.
Scripts to use CatChemi to generate figure for thje manuscript "Limits to scaling relations betwen adsorption energies?"
Python interface for VASP
A conda-smithy repository for py4vasp.
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.
Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
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.
Config files for my GitHub profile.
First order Temperature Programmed Desorption analysis package
React
Typescript
Django
Laravel
Facebook
Microsoft
Google
Alibaba
D3
Tencent