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Python for Cheminformatics
22 Nov 2023 | Contributor(s):: Jessica Nash, Ashley Ringer McDonald
Notebooks demonstrating an introduction to cheminformatics using Python
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CHM372 Probability App
Tools | 06 Mar 2023 | Contributor(s):: Jacob Hnatusko Wat, Michael Reppert
Visualizing Probability for CHM372
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Chemprop Demo
Tools | 11 Apr 2022 | Contributor(s):: Kevin Greenman
Demo of the Chemprop message-passing neural network package for the Hands-on Data Science and Machine Learning Training Series
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Purdue Physical Chemistry Lab CHM37401
Tools | 06 Jan 2022 | Contributor(s):: Michael Earl Reppert, Jonathan D Hood
This tool is a front-end for the Purdue Physical Chemistry Lab 37401 course materials located at https://github.com/mreppert/CHM37401content.
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Purdue Physical Chemistry Lab CHM37301
Tools | 16 Aug 2021 | Contributor(s):: Michael Earl Reppert
This tool is a front-end for content for the Purdue Physical Chemistry Laboratory CHM37301. It fetches updates automatically from the github.com/mreppert/CHM37301content project.
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Bayesian optimization tutorial using Jupyter notebook
Tools | 11 Jun 2021 | Contributor(s):: Hieu Doan, Garvit Agarwal
Active learning via Bayesian optimization for materials discovery
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MIT Atomic-Scale Modeling Toolkit
Tools | 15 Jan 2008 | Contributor(s):: David A Strubbe, Enrique Guerrero, daniel richards, Elif Ertekin, Jeffrey C Grossman, Justin Riley
Tools for Atomic-Scale Modeling
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Unsupervised learning using dimensionality reduction via matrix decomposition
Tools | 01 Apr 2020 | Contributor(s):: Michael N Sakano, Alejandro Strachan
Learn PCA and NMF via chemistry example
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Henry Coefficient Simulator
Tools | 21 Oct 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz
Calculate Henry's constant of several sites on a nanoporous material
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Mixed Gas Diffusion Calculator
Tools | 25 Jun 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz
Simulates the diffusion of a gas mixture onto a metal organic framework
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VLE Simulator
Tools | 10 Jun 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz
Simulates the vapor liquid equilibrium of the first five Alkanes
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Dualfoil.py: Porous Electrochemistry for Rechargeable Batteries
Tools | 22 Aug 2015 | Contributor(s):: Lucas Darby Robinson, R. Edwin García
Open Source Friendly Graphical User Interface for the classic dualfoil (Newman) model
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ab initio simulations with ORCA
Tools | 28 Jul 2015 | Contributor(s):: nicolas onofrio, Alejandro Strachan
ab initio and density functional theory calculations dedicated to molecular systems
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ReaxFF
Tools | 20 Jun 2011 | Contributor(s):: Michael Russo, Adri van Duin
ReaxFF code for simulating atomic systems
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Valence Shell Electron Pair Repulsion simulator
Tools | 06 Dec 2009 | Contributor(s):: Baudilio Tejerina
This tool calculates the optimal distribution of particles subject to a Coulombic potential on the surface of a sphere.
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Northwestern University Initiative for Teaching Nanoscience
Tools | 12 Aug 2008 | Contributor(s):: Baudilio Tejerina
This package allows users to study and analyze of molecular properties using various electronic structure methods.
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Theoretical Electron Density Visualizer
Tools | 01 Jul 2008 | Contributor(s):: Baudilio Tejerina
TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.
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UV/Vis Spectra simulator
Tools | 04 Mar 2008 | Contributor(s):: Baudilio Tejerina
This tool computes molecular electronic spectra.
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CNDO/INDO
Tools | 09 Oct 2007 | Contributor(s):: Baudilio Tejerina, Jeff Reimers
Semi-empirical Molecular Orbital calculations.
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QWalk Quantum Monte Carlo Tutorial
Tools | 15 Jun 2007 | Contributor(s):: Lucas Wagner, Jeffrey C Grossman, Jeffrey B. Neaton, Ian Michael Rousseau
An accurate method to calculate the many body ground state of electrons