Description

Resources (1-20 of 54)

1. Simplifying Computational Simulations: Using Large Language Models for Automated Research in Materials Science

   Online Presentations | 22 May 2024 | Contributor(s):: Ethan Holbrook

   In this hands-on workshop, we will explore the transformative role of Large Language Models (LLMs) in computational materials science, emphasizing their integration into the LAMMPS molecular dynamics (MD) simulation framework. ...

2. Large language model competition for LAMMPS

   Tools | 20 Mar 2024 | Contributor(s):: Ethan Holbrook, Saswat Mishra, Juan Carlos Verduzco Gastelum, William Zummo, Kat Nykiel, Alejandro Strachan

   Large language model competition for LAMMPS

3. Large Language model demonstration for LAMMPS

   Tools | 08 Jan 2024 | Contributor(s):: Ethan Holbrook, Juan Carlos Verduzco Gastelum, Saswat Mishra, Kat Nykiel, William Zummo, Alejandro Strachan

   Large Language model demonstration for LAMMPS

4. Teaching and Learning with the MIT Atomic Scale Modeling Toolkit's Classical and Quantum Atomic Modeling Applications

   Online Presentations | 23 Dec 2022 | Contributor(s):: Enrique Guerrero

    We will perform molecular dynamics computations using LAMMPS, simple Monte Carlo simulations including the Ising model, and run quantum chemistry and density functional theory computations.

5. LAMMPS Data File Generator Tool Demo

   Online Presentations | 15 Apr 2022 | Contributor(s):: Carlos Miguel Patiño

   A quick demonstration of the nanoHUB tool LAMMPS Data-File Generator. This was developed as part of the 2017 NCN URE program.

6. 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

7. MATE 370 Virtual Lab: Exploring Phase Transformations Through nanoHUB Nanomaterial Mechanics Explorer Tool

   Teaching Materials | 24 Sep 2020 | Contributor(s):: Mohsen B Kivy, Crystal Ipong

   This lab explores the kinetics of phase transformation using nanoHUB tools.

8. Parsimonious neural networks

   Tools | 06 Jul 2020 | Contributor(s):: Saaketh Desai, Alejandro Strachan

   Design and train neural networks in conjunction with genetic algorithms to discover equations directly from data

9. Refractory Complex Concentrated Alloy Melting Point Calculation

   Tools | 25 May 2020 | Contributor(s):: Zachary D McClure, Saaketh Desai, Alejandro Strachan

   Calculate melting point of BCC-type high entropy alloys through phase coexistence method

10. Test Tool for Neural Network Reactive Force Field for CHNO systems

    Tools | 30 Apr 2020 | Contributor(s):: Pilsun Yoo, Saaketh Desai, Michael N Sakano, Peilin Liao, Alejandro Strachan

    Run molecular dynamics and Do testing using the neural network reactive force field for HE materials

11. High Entropy Alloy Melting Point Calculation

    Tools | 19 Feb 2020 | Contributor(s):: Zachary D McClure, Saaketh Desai, Alejandro Strachan

    Calculate melting point of high entropy alloys through phase coexistence method

12. Nanoparticle Shape Lab

    Tools | 23 Dec 2019 | Contributor(s):: JCS Kadupitiya, Nicholas E. Brunk, Vikram Jadhao

    Simulates the low-energy shapes of nanocontainers over a wide range of solution conditions

13. LAMMPS Input Structure Generator for Functionally Graded Materials (FGM)

    Tools | 17 Nov 2019 | Contributor(s):: Md Shajedul Hoque Thakur, Mahmudul Islam, Abdullah Amin, Satyajit Mojumder, Md Mahbubul Islam

    Generates initial geometries of Functionally Graded Materials (FGM) for LAMMPS simulations

14. Polyvalent Nanoparticle Binding Simulator

    Tools | 10 Apr 2019 | Contributor(s):: Nilsson, Lauren, JCS Kadupitiya, Vikram Jadhao

    Simulates the binding of ligand-decorated nanoparticles to cell membrane driven by ligand-cell-receptor attraction

15. Melting point simulation using OpenKIM

    Tools | 21 Mar 2019 | Contributor(s):: Martin Hunt, Alejandro Strachan, Saaketh Desai

    Computes melting point using a coexistence technique using interatomic potentials from OpenKIM

16. Jupyter Examples

    Tools | 17 Mar 2019 | Contributor(s):: Martin Hunt

    Users Manual and Examples for Jupyter

17. Structural Analysis for Molecular Dynamics Trajectories

    Presentation Materials | 03 Mar 2019 | Contributor(s):: Nicholas J Finan, Saaketh Desai, Sam Reeve, Alejandro Strachan

    This tool reads in LAMMPS trajectories and performs the following analysis: Radial Distribution Function (RDF), X-Ray Diffraction (XRD), Vibrational Density of States, and  (More to Come!). By default the tool requires trajectory files to be input by the user however there are some...

18. LAMMPS driver tool for potential calibration

    Tools | 24 Feb 2019 | Contributor(s):: Saaketh Desai, Alejandro Strachan

    Calculates basic properties of interest with a given interatomic potential and is used to drive the calibration of the potential.

19. Nanoparticle Assembly Lab

    Tools | 28 Jan 2019 | Contributor(s):: Nicholas Brunk, JCS Kadupitiya, Masaki Uchida, Douglas, Trevor, Vikram Jadhao

    Simulate assembly of nanoparticles into aggregates in physiological conditions.

20. Molecular Dynamics Simulation of Displacement Cascade in Molybdenum

    Presentation Materials | 06 Dec 2018 | Contributor(s):: Gyuchul Park, Alejandro Strachan

    Displacement cascade in molybdenum was conducted by using Molecular Dynamics (MD) Simulation method. LAMMPS tool was used to run the simulation at nanoHUB. Three primary questions were answered from the simulation:1. The number of displaced atoms/interstitials with respect to time when the...