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MB-Fit is an integrated software infrastructure [1] that enables the automated development of data-driven many-body potential energy functions (PEFs) for generic molecules within the MB-nrg theoretical and computational framework.

MB-Fit provides a complete array of software tools to:

- generate training and test sets for individual many-body energies

- set up and perform the required quantum mechanical calculations of the necessary training data

- optimize both linear and non-linear parameters entering the mathematical expressions for the MB-nrg PEFs

- generate the associated codes that are directly exported to the MBX many-body energy and force calculator for

  molecular simulations.

MB-Fit can be downloaded from our GitHub page.

Questions about MB-Fit and the interface with MBX should be posted on the MB-Fit Google Group.

References

1)   E.F. Bull-Vulpe, M. Riera, A.W. Götz, F. Paesani, MB-Fit: Software infrastructure for data-driven many-body

      potential energy functions, J. Chem. Phys. 155, 124801 (2021).