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