Description

Online Presentations (1-10 of 10)

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. 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.

3. 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.

4. Structure-Force Field Generator for Molecular Dynamics Simulations

   Online Presentations | 07 Aug 2017 | Contributor(s):: Carlos Miguel Patiño, Lorena Alzate-Vargas, Alejandro Strachan

   Atomistic and molecular simulations have become an important research field due to the progress made in computer performance and the necessity of new and improved materials. Despite this, first principle simulations of large molecules are still not possible because the high computational time and...

5. MSE 498 Lesson 10: MD

   Online Presentations | 17 Mar 2015 | Contributor(s):: Andrew Ferguson

   This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

6. MSE 498 Lesson 11: MD

   Online Presentations | 17 Mar 2015 | Contributor(s):: Andrew Ferguson

   This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

7. MSE 498 Lesson 12: MD

   Online Presentations | 17 Mar 2015 | Contributor(s):: Andrew Ferguson

   This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

8. MSE 498 Lesson 13: MD

   Online Presentations | 17 Mar 2015 | Contributor(s):: Andrew Ferguson

   This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

9. MSE 498 Lesson 14: MD

   Online Presentations | 17 Mar 2015 | Contributor(s):: Andrew Ferguson

   This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

10. MSE 498 Lesson 15: MD

    Online Presentations | 17 Mar 2015 | Contributor(s):: Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...