https://github.com/juliamolsim/empiricalpotentials.jl

Empirical interatomic potentials with Julia, AtomsBase and AtomsCalculators
https://github.com/juliamolsim/empiricalpotentials.jl

Last synced: about 1 month ago
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Empirical interatomic potentials with Julia, AtomsBase and AtomsCalculators

• Host: GitHub
• URL: https://github.com/juliamolsim/empiricalpotentials.jl
• Owner: JuliaMolSim
• License: mit
• Created: 2023-11-20T17:36:50.000Z (over 1 year ago)
• Default Branch: main
• Last Pushed: 2024-12-20T19:05:26.000Z (4 months ago)
• Last Synced: 2025-02-24T01:14:22.802Z (about 2 months ago)
• Language: Julia
• Homepage:
• Size: 375 KB
• Stars: 2
• Watchers: 6
• Forks: 0
• Open Issues: 4
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# EmpiricalPotentials

[![Stable](https://img.shields.io/badge/docs-stable-blue.svg)](https://JuliaMolSim.github.io/EmpiricalPotentials.jl/stable/)

[![Dev](https://img.shields.io/badge/docs-dev-blue.svg)](https://JuliaMolSim.github.io/EmpiricalPotentials.jl/dev/)

[![Build Status](https://github.com/JuliaMolSim/EmpiricalPotentials.jl/actions/workflows/CI.yml/badge.svg?branch=main)](https://github.com/JuliaMolSim/EmpiricalPotentials.jl/actions/workflows/CI.yml?query=branch%3Amain)

Implementation of `AtomsBase` and `AtomsCalculators` compatible 

empirical interatomic potentials. At the moment, the following 

potentials are provided: 

- LennardJones (multi-species) 

- Morse (multi-species)

- ZBL

- StillingerWeber (Si)

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.