pavankum
Proj. Scientist at UCI Center for Neurotherapeutics/@MobleyLab. Former postdoc @openforcefield / @MobleyLab. Former @dupuislab member.
Irvine
Pinned Repositories
CP2K
Feature additions to CP2K-6.1
qm-theory-benchmark
qca-dataset-submission
Data generation and submission scripts for the QCArchive ecosystem.
sage-2.1.0
Minor version of Sage line of force fields
algodeck
Algo Deck is an Open-Source Collection of +200 Algorithmic Cards to Help you Preparing your Algorithm & Data Structure Interview
benchmarkff
Compare optimized geometries and energies from various force fields with respect to a QM reference.
blogpost
cp2k
Mirror of official svn repository at sourceforge. Synced every 5 minutes.
double-exp-vdw
Experimental fits of a double expoential force field.
sage-2.2.0
Minor version of Sage line of force fields
pavankum's Repositories
pavankum/sage-2.2.0
Minor version of Sage line of force fields
pavankum/algodeck
Algo Deck is an Open-Source Collection of +200 Algorithmic Cards to Help you Preparing your Algorithm & Data Structure Interview
pavankum/benchmarkff
Compare optimized geometries and energies from various force fields with respect to a QM reference.
pavankum/blogpost
pavankum/cp2k
Mirror of official svn repository at sourceforge. Synced every 5 minutes.
pavankum/cp2k-vab
Modifications to CP2K-6.1 to calculate electron coupling matrix element VAB
pavankum/double-exp-vdw
Experimental fits of a double expoential force field.
pavankum/forcebalance
Systematic force field optimization.
pavankum/jobbuilder
vasp jobs builder for materials screening
pavankum/molecool
Molssi workshop on best practices - sample repository
pavankum/MSM_QCArchive
Calculating Modified Seminario Method Bond and Angle parameters from QCArchive
pavankum/openff-evaluator
A physical property evaluation toolkit from the Open Forcefield Consortium.
pavankum/openff-sage
Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
pavankum/pavankum.github.io
pavankum/periodic-table
pavankum/plotmol
Interactive plotting of data annotated with molecule structures.
pavankum/PsiCon2020
materials from PsiCon 2020
pavankum/python-cheatsheet
Comprehensive Python Cheatsheet
pavankum/qcsubmit
Automated tools for submitting molecules to QCFractal
pavankum/smirnoff-plugins
Plugins to enable using custom functional forms in SMIRNOFF based force fields
pavankum/software-development
A primer on software development best practices for computational chemistry
pavankum/spice-dataset
A collection of QM data for training potential functions
pavankum/swope-analysis
Scripts to run Bill Swope's conformer energy analysis
pavankum/test-lfs
test lfs
pavankum/ubmlcourse
Collection of iPython notebooks for UB CSE Machine Learning course (CSE 474/574)