https://github.com/claudiozeni/castle

Ridge-regression force fields in Python using ACE descriptors
https://github.com/claudiozeni/castle

Last synced: 2 days ago
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Ridge-regression force fields in Python using ACE descriptors

• Host: GitHub
• URL: https://github.com/claudiozeni/castle
• Owner: ClaudioZeni
• Created: 2021-06-17T08:27:57.000Z (over 3 years ago)
• Default Branch: main
• Last Pushed: 2022-09-19T16:25:43.000Z (over 2 years ago)
• Last Synced: 2024-01-07T18:42:33.502Z (about 1 year ago)
• Language: Jupyter Notebook
• Homepage:
• Size: 81 MB
• Stars: 2
• Watchers: 4
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
# Castle

Ridge regression force fields in Python.

This repository is based on the ACE descriptor [1] as descibed in [2] and implemented in [3]

# Instructions

Install julia-1.5.4

go in julia (julia in terminal)

press ] to go to package manager

run the following:

	registry add https://github.com/JuliaRegistries/General

	registry add https://github.com/JuliaMolSim/MolSim.git

	add JuLIP, IPFitting, ACE, NeighbourLists, Einsum

	pin [email protected]; pin [email protected]; pin [email protected]

Then, install the julia Python package with:

	pip install julia

Finally, install Castle with (from inside the repository where setup.py is):

	pip install .

# References

[1] Drautz, R. (2019). Atomic cluster expansion for accurate and transferable interatomic potentials. Physical Review B, 99(1), 014104.

[2] Dusson, G., Bachmayr, M., Csanyi, G., Drautz, R., Etter, S., van der Oord, C., & Ortner, C. (2022). Atomic cluster expansion: Completeness, efficiency and stability. Journal of Computational Physics, 110946.

[3] ACE.jl https://github.com/ACEsuit/ACE.jl