Interatomic Potentials Repository Project

Each year since 2008, NIST has hosted workshops on "Atomistic Simulations for Industrial Needs." These workshops are designed to facilitate interactions between researchers in industry, government, and academia in order to identify and address obstacles to the wider use of atomic-scale simulation methods in quantitative industrial research and development. Topics for discussion have included:

  • The state of elemental and alloy interatomic potentials, including transferability
  • Repositories of potentials and methods to compare them
  • Validation methods using experimental and first-principles data
  • The use of atomistic and first-principles methods as inputs for phase-field and other higher-level models
  • Other topics of interest to the community

2012 Workshop

The fifth annual Workshop on Atomistic Simulations for Industrial Needs was held on September 11-12, 2012, at the National Institute of Standards and Technology (NIST) in Gaithersburg, MD.

The focus of the workshop was on atomistics and the Materials Genome Initiative (MGI) to increase the pace of materials development. More information on the MGI can be found here.

Specifically, at this workshop we discussed (among other things):

  • what "atomistics" means in the realm of MGI and how it can be incorporated into design
  • government science policy and obtaining funding
  • software and intellectual property considerations
  • data quality and dissemination
  • linking scales of simulation

The agenda and participant list are available here:

Organizing committee:
Chandler Becker, NIST Metallurgy Division
Frederick Phelan, NIST Polymers Division
Daniel Siderius, NIST Chemical and Biochemical Reference Data Division

NIST and HOTEL INFORMATION

NIST visitor website.
Note: Admittance to the NIST site requires prior registration.

The closest hotels to NIST are:

Holiday Inn
2 Montgomery Village Ave., Gaithersburg, Md.. 20879
(301) 948-8900 Fax: (301) 258-1940

Wyndham Garden Hotel Gaithersburg
805 Russell Ave., Gaithersburg, Md. 20879
(301) 670-0008 Fax: (301) 948-4538

Hilton Washington DC North / Gaithersburg
620 Perry Parkway, Gaithersburg, Md. 20877
(301) 977-8900 Fax: (301) 869-8597

Information on previous workshops can be found here.