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bitbirch Public
Forked from mqcomplab/bitbirchBitBIRCH clustering algorithm
Python GNU Lesser General Public License v3.0 UpdatedOct 17, 2024 -
python-template Public
Forked from SimonBoothroyd/python-templateA robust template for new python projects
Python MIT License UpdatedSep 29, 2024 -
smirnoff-plugins Public
Forked from openforcefield/smirnoff-pluginsPlugins to enable using custom functional forms in SMIRNOFF based force fields
Python MIT License UpdatedSep 19, 2024 -
swope-analysis Public
Scripts to run Bill Swope's conformer energy analysis
Fortran MIT License UpdatedDec 13, 2023 -
PsiCon2020 Public
Forked from psi4/PsiCon2020materials from PsiCon 2020
Jupyter Notebook UpdatedDec 8, 2023 -
forcebalance Public
Forked from leeping/forcebalanceSystematic force field optimization.
Python Other UpdatedOct 20, 2023 -
sage-2.2.0 Public
Minor version of Sage line of force fields
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double-exp-vdw Public
Forked from jthorton/double-exp-vdwExperimental fits of a double expoential force field.
Python MIT License UpdatedJun 9, 2023 -
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openff-sage Public
Forked from openforcefield/openff-sageScripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
Python MIT License UpdatedOct 21, 2022 -
spice-dataset Public
Forked from openmm/spice-datasetA collection of QM data for training potential functions
Python MIT License UpdatedOct 6, 2022 -
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openff-evaluator Public
Forked from openforcefield/openff-evaluatorA physical property evaluation toolkit from the Open Forcefield Consortium.
Python MIT License UpdatedFeb 2, 2022 -
plotmol Public
Forked from SimonBoothroyd/plotmolInteractive plotting of data annotated with molecule structures.
Python MIT License UpdatedDec 13, 2021 -
algodeck Public
Forked from teivah/algodeckAlgo Deck is an Open-Source Collection of +200 Algorithmic Cards to Help you Preparing your Algorithm & Data Structure Interview
Jupyter Notebook UpdatedJul 23, 2021 -
MSM_QCArchive Public
Forked from jthorton/MSM_QCArchiveCalculating Modified Seminario Method Bond and Angle parameters from QCArchive
Jupyter Notebook UpdatedMay 21, 2021 -
qcsubmit Public
Forked from openforcefield/openff-qcsubmitAutomated tools for submitting molecules to QCFractal
Python MIT License UpdatedJan 25, 2021 -
benchmarkff Public
Forked from MobleyLab/benchmarkffCompare optimized geometries and energies from various force fields with respect to a QM reference.
Python MIT License UpdatedDec 14, 2020 -
cp2k-vab Public
Modifications to CP2K-6.1 to calculate electron coupling matrix element VAB
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python-cheatsheet Public
Forked from gto76/python-cheatsheetComprehensive Python Cheatsheet
Python UpdatedApr 12, 2020 -
molecool Public
Molssi workshop on best practices - sample repository
Python MIT License UpdatedJan 27, 2020 -
software-development Public
Forked from choderalab/software-developmentA primer on software development best practices for computational chemistry
UpdatedNov 28, 2019 -
cp2k Public
Forked from vedranmiletic/cp2kMirror of official svn repository at sourceforge. Synced every 5 minutes.
Fortran UpdatedJun 14, 2016 -
ubmlcourse Public
Forked from ubdsgroup/mlcourse-ub-notebooksCollection of iPython notebooks for UB CSE Machine Learning course (CSE 474/574)
Jupyter Notebook UpdatedMar 25, 2016