{"id":13698438,"url":"https://github.com/ACEsuit/ACEHAL","last_synced_at":"2025-05-04T03:31:24.185Z","repository":{"id":81007725,"uuid":"606140351","full_name":"ACEsuit/ACEHAL","owner":"ACEsuit","description":null,"archived":false,"fork":false,"pushed_at":"2023-10-01T12:19:41.000Z","size":172,"stargazers_count":11,"open_issues_count":4,"forks_count":7,"subscribers_count":5,"default_branch":"main","last_synced_at":"2024-11-13T03:34:43.383Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/ACEsuit.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":null,"code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2023-02-24T17:33:47.000Z","updated_at":"2024-05-23T04:38:21.000Z","dependencies_parsed_at":"2023-10-01T13:44:02.922Z","dependency_job_id":null,"html_url":"https://github.com/ACEsuit/ACEHAL","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ACEsuit%2FACEHAL","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ACEsuit%2FACEHAL/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ACEsuit%2FACEHAL/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ACEsuit%2FACEHAL/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/ACEsuit","download_url":"https://codeload.github.com/ACEsuit/ACEHAL/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":252283595,"owners_count":21723505,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":[],"created_at":"2024-08-02T19:00:46.485Z","updated_at":"2025-05-04T03:31:22.700Z","avatar_url":"https://github.com/ACEsuit.png","language":"Python","funding_links":[],"categories":["Active learning"],"sub_categories":[],"readme":"## ACEHAL: Hyperactive Learning (HAL) Python interface for building Atomic Cluster Expansion potentials (ACE1.jl/ACE1x.jl) \n\nThis package builds ACE interatomic potentials using Hyperactive Learning (HAL). Written by Cas van der Oord and Noam Bernstein. \n\n### HAL installation:\n\n1. install Julia 1.8.5 and python 3.9.x (with python ase, scikit-learn, matplotlib and numpy installed)\n2. run Julia command\n\n```using Pkg; pkg\"registry add https://github.com/JuliaRegistries/General\"; pkg\"registry add https://github.com/ACEsuit/ACEregistry\"; pkg\"add ACE1, ACE1x, ASE, JuLIP\"```\n\n   make sure you have at least ACE1 version = 0.11.4 and ACE1x = 0.0.4. Use ```Pkg.activate(\".\")``` to use a local project and set environment variable ```JULIA_PROJECT``` accordingly. A working `Project.toml` can be found in `/tests/julia_assets/Project.toml`\n   \n3. install `julia` Python package to set up Python -\u003e Julia connection \n\n```python -m pip install julia==0.6.1```\n\n```python -c \"import julia; julia.install()\"```\n\n4. Install this package by ```pip install . ``` or ```python setup.py install``` after cloning this repo\n\n### ACE1 potentials in Python:\n\nAfter installation of `julia` Python package (see 3. above) ACE1x potentials (.json) can be used by first installing `pyjulip`.\n\n```\ngit clone https://github.com/casv2/pyjulip.git\ncd pyjulip\npip install .\n```\n\nPython ASE calculators are set up using `pyjulip.ACE1(\"filename.json\")`\n\n### Example scripts\n\nExample scripts can be found in the scripts folder. \n\n### References:\n\nIf using this code please reference\n\n```\n@misc{van2022hyperactive,\n  doi = {10.48550/ARXIV.2210.04225},\n  url = {https://arxiv.org/abs/2210.04225},\n  author = {van der Oord, Cas and Sachs, Matthias and Kov{\\'a}cs, D{\\'a}vid P{\\'e}ter and Ortner, Christoph and Cs{\\'a}nyi, G{\\'a}bor},\n  title = {Hyperactive Learning (HAL) for Data-Driven Interatomic Potentials},\n  publisher = {arXiv},\n  year = {2022},\n}\n\n@article{DUSSON2022110946,\ntitle = {Atomic cluster expansion: Completeness, efficiency and stability},\njournal = {Journal of Computational Physics},\nvolume = {454},\npages = {110946},\nyear = {2022},\nissn = {0021-9991},\ndoi = {https://doi.org/10.1016/j.jcp.2022.110946},\nurl = {https://www.sciencedirect.com/science/article/pii/S0021999122000080},\n}\n```\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2FACEsuit%2FACEHAL","html_url":"https://awesome.ecosyste.ms/projects/github.com%2FACEsuit%2FACEHAL","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2FACEsuit%2FACEHAL/lists"}