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ACEworkflows

Workflow Examples for ACE Models. In this repo we will collect example scripts used to fit ACE or related models. Some of these examples should be considered a work in progress. The examples from the article introducing ACEpotentials.jl are also published in this repository - see list below.

List of Examples

  • Zuo2020Benchmark : fit the benchmark datasets from (Zuo et al. 2020) and compare against, GAP, MTP.
  • TiO2_2016 (WIP) : a first attempt to refit the TiO2 dataset from (Artrith 2016)
  • Silicon_2023 : a refit of the Si database from (Bartok-Partay et al. 2018)

ACEpotentials.jl article

List of scripts to generate the results shown in arXiv:2309.03161

  • Zou2020Benchmark/ACEpotentials_paper.jl
  • Silicon_2023/fit_model.jl

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Workflow Examples for ACE Models

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