Lucas Hale (Fed)

Materials Scientist

My interests are in understanding and using classical atomistic methods for investigating mechanical behaviors of materials at the atomic level. This involves both performing simulations to predict defect behaviors, and to investigate the importance of interatomic model and calculation methodology on the computed properties.

Projects:

• Interatomic Potentials Repository is a website designed to help researchers find, discover, and compare existing classical interatomic potentials.  The site provides publication information, usage notes, downloadable parameter files, and calculations of bulk crystalline and crystal defect properties as predicted by the hosted interatomic potentials. All the potential listings in the repository can also be searched and explored from the CDCS database hosted at https://potentials.nist.gov.
• atomman: The Atomistic Manipulation Toolkit. The atomman Python package provides tools for generating, manipulating, and analyzing atomic configurations.  Some of the included features are
  • Tools for converting to/from other configurations, such as file formats and alternate Python package representations.
  • Basic configuration construction and manipulation tools.
  • Functions that query https://potentials.nist.gov to retrieve interatomic potentials, crystal prototypes, and potential-specific relaxed crystal structures.
  • Methods for constructing common defect configurations and analyzing the associated structures after relaxations.
  • Tools for interfacing with the LAMMPS simulation software.
• The iprPy calculation framework. The iprPy Python package collects the calculation methods used by the Interatomic Potentials Repository.  A framework is built around the calculations making the methods accessible and easy to use while ensuring the underlying scripts remain transparent. This framework also provides classes for accessing and interpreting calculation results stored at https://potentials.nist.gov, and workflow tools allowing users to perform calculations in high throughput.
• pycdcs is a Python REST API client designed to interface with CDCS databases. The package provides a simple, convenient means to explore, add and modify entries in any CDCS database from within Python.
• The potentials Python package builds on pycdcs to provide more targeted tools for interacting with the https://potentials.nist.gov CDCS database. Specifically, it defines classes that interpret database entries relating to the content found on the Interatomic Potentials Repository and how to use the hosted potentials in the LAMMPS simulation software. This is used by both atomman and iprPy to interact with the remote database.