Key Features
- Versatile - Fits against DFT energies, forces, stress-tensors and any combination thereof
- Easy to use - Reads data direct from VASP or CASTEP output files with optimized EAM and RF-MEAM potentials useable in LAMMPS
- Efficient – Conjugate gradient minimizer paired with genetic algorithm and analytic derivatives of objective function with respect to potential parameters, parallel
Requirements
MEAMfit2 runs under Linux from the command prompt. To compile you need access to a Fortran compiler, of which the following have been tested: GFortran; IFORT; and the IBM XL Fortran compiler. To run atomistic simulations using the optimized potentials you will need the freely available LAMMPS package. EAM potentials are readable by vanilla LAMMPS, whereas RF-MEAM potentials require additional libraries included in the distribution.
Development History
The original version of MEAMfit [Comp. Phys. Comm.', 196, 439-445 (2015)] was followed by an improved version, MEAMfit v1.02, published in the same journal under a BSD 2-Clause License [Comp. Phys. Comm. 203, 354-355 (2016)]. MEAMfit2 is branched from MEAMfit v1.02 incorporating: stress-tensor fitting; fully analytic objective function derivatives [~ 10 x faster than v1.02]; and support for RF-MEAM potentials in LAMMPS. 14 Nov 2022, MEAMfit2 made open-source under BSD Clause 3 license.
