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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.

cp2k-vab

Modifications to CP2K-6.1 to calculate electron coupling matrix element VAB

double-exp-vdw

Experimental fits of a double expoential force field.

forcebalance

Systematic force field optimization.

jobbuilder

vasp jobs builder for materials screening

molecool

Molssi workshop on best practices - sample repository

msm_qcarchive

Calculating Modified Seminario Method Bond and Angle parameters from QCArchive

openff-evaluator

A physical property evaluation toolkit from the Open Forcefield Consortium.

openff-sage

Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.

pavankum.github.io

periodic-table

plotmol

Interactive plotting of data annotated with molecule structures.

psicon2020

materials from PsiCon 2020

python-cheatsheet

Comprehensive Python Cheatsheet

qcsubmit

Automated tools for submitting molecules to QCFractal

sage-2.2.0

Minor version of Sage line of force fields

smirnoff-plugins

Plugins to enable using custom functional forms in SMIRNOFF based force fields

software-development

A primer on software development best practices for computational chemistry

spice-dataset

A collection of QM data for training potential functions

swope-analysis

Scripts to run Bill Swope's conformer energy analysis

test-lfs

test lfs

ubmlcourse

Collection of iPython notebooks for UB CSE Machine Learning course (CSE 474/574)