What are the basic steps and methodologies used in creating inter-atomic potential (specially EAM, MEAM potentials) for metals with the help of DFT? Is there any tool available where specific results of DFT can be put to generate inter-atomic potentials like EAM/MEAM for lammps?


1 Answer 1


The following are three important aspects of any force-field fitting workflow,

Training Data: There should be DFT/experimental values that define structure, energetics, elastics or any other properties of the desired system.

Optimizer: This is the heart of any force-field fitting tool/software. The parameters of force-field can be optimized against the training data using any of the available techniques like evolutionary search algorithms, reinforcement learning etc.

Atomistic Simulator: In order to guide the optimizer based on the calculated/heuristic guesses, the same properties which are a part of training data can be computed through a simple atomistic simulation via LAMMPS or any other similar tool. The errors act as a feedback for the optimizer's next step.

For much more details, you could refer to the following work,

Chan, H., Sasikumar, K., Srinivasan, S., Cherukara, M., Narayanan, B. and Sankaranarayanan, S.K., 2019. Machine learning a bond order potential model to study thermal transport in WSe 2 nanostructures. Nanoscale, 11(21), pp.10381-10392.

Also, I am aware of one latest tool called BLAST which is capable of fitting force-fields across different interatomic models,

Chan, H., Narayanan, B., Cherukara, M., Loeffler, T.D., Sternberg, M.G., Avarca, A. and Sankaranarayanan, S.K., 2021. BLAST: bridging length/timescales via atomistic simulation toolkit. MRS Advances, 6(2), pp.21-31.

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