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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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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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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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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