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Bayesian optimization tutorial using Jupyter notebook
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
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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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
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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
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VLE Simulator
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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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
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ReaxFF
20 Jun 2011 | | Contributor(s):: Michael Russo, Adri van Duin
ReaxFF code for simulating atomic systems
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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.
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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.
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UV/Vis Spectra simulator
04 Mar 2008 | | Contributor(s):: Baudilio Tejerina
This tool computes molecular electronic spectra.
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CNDO/INDO
09 Oct 2007 | | Contributor(s):: Baudilio Tejerina, Jeff Reimers
Semi-empirical Molecular Orbital calculations.
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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