Pavan Behara's Projects
Algo Deck is an Open-Source Collection of +200 Algorithmic Cards to Help you Preparing your Algorithm & Data Structure Interview
Compare optimized geometries and energies from various force fields with respect to a QM reference.
Mirror of official svn repository at sourceforge. Synced every 5 minutes.
Modifications to CP2K-6.1 to calculate electron coupling matrix element VAB
Experimental fits of a double expoential force field.
Systematic force field optimization.
vasp jobs builder for materials screening
Molssi workshop on best practices - sample repository
Calculating Modified Seminario Method Bond and Angle parameters from QCArchive
A physical property evaluation toolkit from the Open Forcefield Consortium.
Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
Interactive plotting of data annotated with molecule structures.
materials from PsiCon 2020
Comprehensive Python Cheatsheet
Automated tools for submitting molecules to QCFractal
Minor version of Sage line of force fields
Plugins to enable using custom functional forms in SMIRNOFF based force fields
A primer on software development best practices for computational chemistry
A collection of QM data for training potential functions
Scripts to run Bill Swope's conformer energy analysis
test lfs
Collection of iPython notebooks for UB CSE Machine Learning course (CSE 474/574)