ExamplesΒΆ
The atomicrex root directory contains an examples subdirectory with several complete runs including both input and reference output datasets. These cases can be used for testing the code, e.g., during debugging or after compilation on a new platform. The examples can also serve as tutorials that demonstrate the use of different features, potentials, structures, etc. The following sections provide an overview of several key examples.
Contents
- Embedded atom method (EAM) potential with user defined functions
- Modified embedded atom method (MEAM) potential with user defined functions
- Stillinger-Weber (SW) potential with user defined functions
- Fitting a pair potential with a user defined function
- Fitting a simple embedded atom method (EAM) potential for Al
- Fitting an analytic bond-order potential (ABOP)
- Fitting using the Spa minimizer
- Fitting using a minimizer from the NLopt library
- Computing a derived property using a point defect structure
- Relaxation of a user defined structure
- Using deformations with user defined structures
- Elastic properties of copper
- Elastic properties of gallium nitride
- Clamped and relaxed ion elastic constants