270 Works

pntoy using simtool infrastructure

Daniel Mejia
PNJunction Simtool

DFT Results Explorer

Saaketh Desai, Juan Gastelum, Daniel Mejia & Alejandro Strachan
Use visualization tools to explore correlations in a DFT simulation results database

MIT Atomic-Scale Modeling Toolkit

Daniel Richards, Elif Ertekin, Jeffrey Grossman, David Strubbe, Justin Riley & Enrique Guerrero
Tools for Atomic-Scale Modeling

Hydroglobe Tool

Adnan Rajib, I Kim, Jaewoo Shin, Venkatesh Merwade, Lan Zhao, Jack Smith & Carol Song
Hydroglobe Tool in Jupyter Notebook

Debugging Neural Networks

Rishi Gurnani
Debug common errors in neural networks.

Monte Carlo Electron Dynamics

Shaikh Ahmed, Zichang Zhang, Khadija Khair, Sharnali Islam & Mohammad Rashid
Simulates non-stationary electron transport in silicon and III-V semiconductors using Monte Carlo approach. Models how particle distribution function evolves in time and allows the user to extract velocity-field and mobility characteristics.

Photosynthetic Protein Spectroscopy Lab

Safa Ahad, Chientzu Lin & Michael Reppert
This tool parses PDB structures of photosynthetic proteins to identify pigments, calculate inter-pigment interactions, and simulate optical spectra for the complex.

Polymer Genetic Algorithm

Joseph Kern
Generalized genetic algorithm designed for materials discovery.

CD8 T-cell Simulation

& T.J. Sego
Simulation of CD8 T-cell differentiation in the early immune response

Jupyter Notebook with Anaconda 2020.11

Steven Clark
Starts the Jupyter notebook server in your home directory.

Concept of Cell Volume Training App for PhysiCell

Aneequa Sundus
Training application for "Cell Volume" concept in PhysiCell.

Materials Simulation Toolkit for Machine Learning (MAST-ML) tutorial

Tutorial showing the many use cases for the MAST-ML package to build, evaluate and analyze machine learning models for materials applications.

1D Kohn-Sham equation for two electrons

Matthew Anderson
This program solves the 1D Kohn-Sham equation for two electrons in a harmonic-oscillator potential. It first calculates the self-consistent ground state, and then does a time propagation, assuming a short "kick".

Compact Solver for Double-Gate Tunnel-FETs

Alexander Kloes, Fabian Horst & Anita Farokhnejad
Plotting of DC and AC characteristics of DG-Tunnel-FETs using equations of the corresponding Verilog-A compact model THM-TFET.

A Batch Reification/Fusion Optimization Framework for Bayesian-based Material Optimization

Richard Couperthwaite & Raymundo Arroyave
This tool is a Bayesian optimization framework that allows for a combination of a multi-fidelity (Reification/Fusion) optimization approach with a Batch Bayesian Approach.

Materials for Hydrogen-Based Energy Conversion

Nicole Shuman & Susan Gentry
Simulate the effects different materials have on hydrogen-based energy conversion.

EOLAS NEGF Transport Simulator

Alfonso Sanchez & Thomas Kelly
Effective-mass / NEGF simulator for electronic transport in Si nanostructures

Two-dimensional Lattice Protein Simulator

Michael Reppert
A simulator for simple 2D lattice proteins.

Microenvironment Concept Training App for PhysiCell

Aneequa Sundus
Training application for "Microenvironment" concept in PhysiCell.


Hong-Hyun Park, Lang Zeng, Matthew Buresh, Siqi Wang, Gerhard Klimeck, Saumitra Mehrotra, Clemens Heitzinger & Benjamin Haley
Simulate 3D nanowire transport in the effective mass approximation with phonon scattering and 3D Poisson self-consistent solution

Registration Year

  • 2021

Resource Types

  • Software