Fitting empirical potentials: Challenges and methodologies

• A systematic strategy for fitting empirical potentials is described.
• Strategies for the creation of a consistent training set are presented.
• A discussion of cost function development and optimization techniques are presented.
• Procedures for testing and finalizing of a potential are outlined.

Although fitting potentials for atomic-level simulations is a complex process, there is little literature on the procedures involved. A general methodology for fitting atomic-level simulation method potentials is given, including a strategy for focusing on the specific properties needed to fit particular potential parameters, what to include in the training set, and how to set up an effective cost function. A brief review of optimization strategies is presented along with a discussion of testing and finalizing potential sets. The current capabilities and challenges associated with each step in the procedure are discussed.