Tools (1-20 of 24)

1. Python for Cheminformatics

   22 Nov 2023 | Contributor(s):: Jessica Nash, Ashley Ringer McDonald

   Notebooks demonstrating an introduction to cheminformatics using Python

2. CHM372 Probability App

   06 Mar 2023 | | Contributor(s):: Jacob Hnatusko Wat, Michael Reppert

   Visualizing Probability for CHM372

3. Chemprop Demo

   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

4. Purdue Physical Chemistry Lab CHM37401

   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.

5. Purdue Physical Chemistry Lab CHM37301

   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.

6. Bayesian optimization tutorial using Jupyter notebook

   11 Jun 2021 | | Contributor(s):: Hieu Doan, Garvit Agarwal

   Active learning via Bayesian optimization for materials discovery

7. MIT Atomic-Scale Modeling Toolkit

   15 Jan 2008 | | Contributor(s):: David A Strubbe, Enrique Guerrero, daniel richards, Elif Ertekin, Jeffrey C Grossman, Justin Riley

   Tools for Atomic-Scale Modeling

8. Unsupervised learning using dimensionality reduction via matrix decomposition

   01 Apr 2020 | | Contributor(s):: Michael N Sakano, Alejandro Strachan

   Learn PCA and NMF via chemistry example

9. Henry Coefficient Simulator

   21 Oct 2019 | | Contributor(s):: Julian C Umeh, Thomas A Manz

   Calculate Henry's constant of several sites on a nanoporous material

10. Mixed Gas Diffusion Calculator

    25 Jun 2019 | | Contributor(s):: Julian C Umeh, Thomas A Manz

    Simulates the diffusion of a gas mixture onto a metal organic framework

11. VLE Simulator

    10 Jun 2019 | | Contributor(s):: Julian C Umeh, Thomas A Manz

    Simulates the vapor liquid equilibrium of the first five Alkanes

12. Dualfoil.py: Porous Electrochemistry for Rechargeable Batteries

    22 Aug 2015 | | Contributor(s):: Lucas Darby Robinson, R. Edwin García

    Open Source Friendly Graphical User Interface for the classic dualfoil (Newman) model

13. ab initio simulations with ORCA

    28 Jul 2015 | | Contributor(s):: nicolas onofrio, Alejandro Strachan

    ab initio and density functional theory calculations dedicated to molecular systems

14. ReaxFF

    20 Jun 2011 | | Contributor(s):: Michael Russo, Adri van Duin

    ReaxFF code for simulating atomic systems

15. Valence Shell Electron Pair Repulsion simulator

    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.

16. Northwestern University Initiative for Teaching Nanoscience

    12 Aug 2008 | | Contributor(s):: Baudilio Tejerina

    This package allows users to study and analyze of molecular properties using various electronic structure methods.

17. Theoretical Electron Density Visualizer

    01 Jul 2008 | | Contributor(s):: Baudilio Tejerina

    TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.

18. UV/Vis Spectra simulator

    04 Mar 2008 | | Contributor(s):: Baudilio Tejerina

    This tool computes molecular electronic spectra.

19. CNDO/INDO

    09 Oct 2007 | | Contributor(s):: Baudilio Tejerina, Jeff Reimers

    Semi-empirical Molecular Orbital calculations.

20. QWalk Quantum Monte Carlo Tutorial

    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