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Meeting 2021 TMS Annual Meeting & Exhibition
Symposium Practical Tools for Integration and Analysis in Materials Engineering
Presentation Title LAMMPS as a tool in materials modeling workflows
Author(s) Steve Plimpton, Aidan Thompson, Mitch Wood
On-Site Speaker (Planned) Steve Plimpton
Abstract Scope The LAMMPS molecular dynamics package is widely used as a stand-alone code. However we've also tried to make it easy to use in tandem with other codes for multiphysics or multiscale models, or as part of workflows for data generation or analysis. In this talk I'll highlight features LAMMPS has for those modes of use. They include calling it as a library, wrapping it with Python or invoking Python from LAMMPS, different ways to couple it to other codes or databases, and using it in a machine learning context, either for developing and running machine-learned interatomic potentials or training them. I'll also give some practical examples of these kinds of use cases.
Proceedings Inclusion? Planned:

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Fast Fourier Transform Based Crystal Plasticity Constitutive Model for Predicting Creep and Rupture Lifetime in Metallic Systems
A framework for closed-loop materials design using density functional theory
A method to reconstruct prior beta grain orientations from measured alpha-phase electron backscatter diffraction data
A Private Ledger Architecture Tailored for Secure Workflow Management in Additive Manufacturing Facilities
Accelerated tools for disordered-materials discovery
Application of Prolate Spheroid Stereology to Microtexture Regions in Ti-6Al-4V
Batch Reification Fusion Optimization (BAREFOOT) Framework
Calculation of first principles based thermodynamic and kinetic materials properties using CASM
Data Science and Informatics Tools for Accelerated Materials Innovation
Foundations and Applications of DAMASK
LAMMPS as a tool in materials modeling workflows
PRISMS-PF – A High Performance Phase-Field Modeling Framework to Simulate Microstructure Evolution
Prisms-plasticity: An Open-Source Crystal Plasticity Finite Element Software
The Materials Commons 2.0: A Collaboration Platform and Information Repository for the Global Materials Community
Tools for microstructural analysis using computer vision and machine learning

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