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JuliaMolSim / EmpiricalPotentials.jl

Empirical interatomic potentials with Julia, AtomsBase and AtomsCalculators
MIT License
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EmpiricalPotentials

Stable Dev Build Status

Implementation of AtomsBase and AtomsCalculators compatible empirical interatomic potentials. At the moment, the following potentials are provided:

EAM is planned, but there is no ETA. At the moment potentials have fixed parameters. Extension for parameterized potentials (low-level AtomsCalculators interface) are planned, but also no ETA.

Issues to request adding other potentials or functionality or PRs implementing them are welcome.