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{"documenter":{"julia_version":"1.11.1","generation_timestamp":"2024-10-30T21:48:20","documenter_version":"1.7.0"}}
{"documenter":{"julia_version":"1.11.1","generation_timestamp":"2024-11-01T20:58:12","documenter_version":"1.7.0"}}
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<!DOCTYPE html>
<html lang="en"><head><meta charset="UTF-8"/><meta name="viewport" content="width=device-width, initial-scale=1.0"/><title>Home · ACEds.jl</title><meta name="title" content="Home · ACEds.jl"/><meta property="og:title" content="Home · ACEds.jl"/><meta property="twitter:title" content="Home · ACEds.jl"/><meta name="description" content="Documentation for ACEds.jl."/><meta property="og:description" content="Documentation for ACEds.jl."/><meta property="twitter:description" content="Documentation for ACEds.jl."/><meta property="og:url" content="https://ACEsuit.github.io/ACEds.jl/"/><meta property="twitter:url" content="https://ACEsuit.github.io/ACEds.jl/"/><link rel="canonical" href="https://ACEsuit.github.io/ACEds.jl/"/><script data-outdated-warner src="assets/warner.js"></script><link href="https://cdnjs.cloudflare.com/ajax/libs/lato-font/3.0.0/css/lato-font.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/juliamono/0.050/juliamono.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.4.2/css/fontawesome.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.4.2/css/solid.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.4.2/css/brands.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.16.8/katex.min.css" rel="stylesheet" type="text/css"/><script>documenterBaseURL="."</script><script src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.6/require.min.js" data-main="assets/documenter.js"></script><script src="search_index.js"></script><script src="siteinfo.js"></script><script src="../versions.js"></script><link class="docs-theme-link" rel="stylesheet" type="text/css" href="assets/themes/catppuccin-mocha.css" data-theme-name="catppuccin-mocha"/><link class="docs-theme-link" rel="stylesheet" type="text/css" href="assets/themes/catppuccin-macchiato.css" data-theme-name="catppuccin-macchiato"/><link class="docs-theme-link" rel="stylesheet" type="text/css" href="assets/themes/catppuccin-frappe.css" data-theme-name="catppuccin-frappe"/><link class="docs-theme-link" rel="stylesheet" type="text/css" href="assets/themes/catppuccin-latte.css" data-theme-name="catppuccin-latte"/><link class="docs-theme-link" rel="stylesheet" type="text/css" href="assets/themes/documenter-dark.css" data-theme-name="documenter-dark" data-theme-primary-dark/><link class="docs-theme-link" rel="stylesheet" type="text/css" href="assets/themes/documenter-light.css" data-theme-name="documenter-light" data-theme-primary/><script src="assets/themeswap.js"></script></head><body><div id="documenter"><nav class="docs-sidebar"><a class="docs-logo" href><img src="assets/logo.png" alt="ACEds.jl logo"/></a><div class="docs-package-name"><span class="docs-autofit"><a href>ACEds.jl</a></span></div><button class="docs-search-query input is-rounded is-small is-clickable my-2 mx-auto py-1 px-2" id="documenter-search-query">Search docs (Ctrl + /)</button><ul class="docs-menu"><li class="is-active"><a class="tocitem" href>Home</a></li><li><span class="tocitem">Getting Started</span><ul><li><a class="tocitem" href="installation/">Installation Guide</a></li><li><a class="tocitem" href="overview/">Overview</a></li></ul></li><li><span class="tocitem">Workflow Examples</span><ul><li><a class="tocitem" href="fitting-eft/">Fitting an Electronic Friction Tensor</a></li><li><a class="tocitem" href="fitting-mbdpd/">Fitting a Dissipative Particle Dynamics Friction Model</a></li></ul></li><li><span class="tocitem">Function Manual</span><ul><li><a class="tocitem" href="function-manual/">Function Manual</a></li></ul></li></ul><div class="docs-version-selector field has-addons"><div class="control"><span class="docs-label button is-static is-size-7">Version</span></div><div class="docs-selector control is-expanded"><div class="select is-fullwidth is-size-7"><select id="documenter-version-selector"></select></div></div></div></nav><div class="docs-main"><header class="docs-navbar"><a class="docs-sidebar-button docs-navbar-link fa-solid fa-bars is-hidden-desktop" id="documenter-sidebar-button" href="#"></a><nav class="breadcrumb"><ul class="is-hidden-mobile"><li class="is-active"><a href>Home</a></li></ul><ul class="is-hidden-tablet"><li class="is-active"><a href>Home</a></li></ul></nav><div class="docs-right"><a class="docs-navbar-link" href="https://github.com/ACEsuit/ACEds.jl/blob/main/docs/src/index.md#" title="Edit source on GitHub"><span class="docs-icon fa-solid"></span></a><a class="docs-settings-button docs-navbar-link fa-solid fa-gear" id="documenter-settings-button" href="#" title="Settings"></a><a class="docs-article-toggle-button fa-solid fa-chevron-up" id="documenter-article-toggle-button" href="javascript:;" title="Collapse all docstrings"></a></div></header><article class="content" id="documenter-page"><h1 id="Introduction"><a class="docs-heading-anchor" href="#Introduction">Introduction</a><a id="Introduction-1"></a><a class="docs-heading-anchor-permalink" href="#Introduction" title="Permalink"></a></h1><p>The julia package <code>ACEds.jl</code> facilitates simulation and machine learning of configuration-dependent friction tensor models from data. The models are based on an equivariant Atomic Cluster Expansion (ACE) and, as such, are computationally highly efficient and size transferable. The underlying framework of model construction is described in detail in <a href="#ACEds-paper">Sachs et al., (2024)</a>. </p><p>For a quick start, we recommend reading the <a href="installation/">Installation Instructions</a> and the <a href="overview/">Overview</a> section, followed by the <a href="fitting-eft/">Workflow Examples</a>. Detailed documentation of front-end-facing functions can be found in the <a href="function-manual/">Function Manual</a>. </p><h3 id="ACEds-paper"><a class="docs-heading-anchor" href="#ACEds-paper">References</a><a id="ACEds-paper-1"></a><a class="docs-heading-anchor-permalink" href="#ACEds-paper" title="Permalink"></a></h3><p>If you are using <code>ACEds.jl</code> in your work, please cite the following article: </p><ul><li>Sachs, M., Stark, W. G., Maurer, R. J., &amp; Ortner, C. (2024). Equivariant Representation of Configuration-Dependent Friction Tensors in Langevin Heatbaths. <a href="https://doi.org/10.48550/arXiv.2407.13935">[arxiv]</a></li></ul></article><nav class="docs-footer"><a class="docs-footer-nextpage" href="installation/">Installation Guide »</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="auto">Automatic (OS)</option><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option><option value="catppuccin-latte">catppuccin-latte</option><option value="catppuccin-frappe">catppuccin-frappe</option><option value="catppuccin-macchiato">catppuccin-macchiato</option><option value="catppuccin-mocha">catppuccin-mocha</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 1.7.0 on <span class="colophon-date" title="Wednesday 30 October 2024 21:48">Wednesday 30 October 2024</span>. Using Julia version 1.11.1.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
<html lang="en"><head><meta charset="UTF-8"/><meta name="viewport" content="width=device-width, initial-scale=1.0"/><title>Home · ACEds.jl</title><meta name="title" content="Home · ACEds.jl"/><meta property="og:title" content="Home · ACEds.jl"/><meta property="twitter:title" content="Home · ACEds.jl"/><meta name="description" content="Documentation for ACEds.jl."/><meta property="og:description" content="Documentation for ACEds.jl."/><meta property="twitter:description" content="Documentation for ACEds.jl."/><meta property="og:url" content="https://ACEsuit.github.io/ACEds.jl/"/><meta property="twitter:url" content="https://ACEsuit.github.io/ACEds.jl/"/><link rel="canonical" href="https://ACEsuit.github.io/ACEds.jl/"/><script data-outdated-warner src="assets/warner.js"></script><link href="https://cdnjs.cloudflare.com/ajax/libs/lato-font/3.0.0/css/lato-font.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/juliamono/0.050/juliamono.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.4.2/css/fontawesome.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.4.2/css/solid.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.4.2/css/brands.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.16.8/katex.min.css" rel="stylesheet" type="text/css"/><script>documenterBaseURL="."</script><script src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.6/require.min.js" data-main="assets/documenter.js"></script><script src="search_index.js"></script><script src="siteinfo.js"></script><script src="../versions.js"></script><link class="docs-theme-link" rel="stylesheet" type="text/css" href="assets/themes/catppuccin-mocha.css" data-theme-name="catppuccin-mocha"/><link class="docs-theme-link" rel="stylesheet" type="text/css" href="assets/themes/catppuccin-macchiato.css" data-theme-name="catppuccin-macchiato"/><link class="docs-theme-link" rel="stylesheet" type="text/css" href="assets/themes/catppuccin-frappe.css" data-theme-name="catppuccin-frappe"/><link class="docs-theme-link" rel="stylesheet" type="text/css" href="assets/themes/catppuccin-latte.css" data-theme-name="catppuccin-latte"/><link class="docs-theme-link" rel="stylesheet" type="text/css" href="assets/themes/documenter-dark.css" data-theme-name="documenter-dark" data-theme-primary-dark/><link class="docs-theme-link" rel="stylesheet" type="text/css" href="assets/themes/documenter-light.css" data-theme-name="documenter-light" data-theme-primary/><script src="assets/themeswap.js"></script></head><body><div id="documenter"><nav class="docs-sidebar"><a class="docs-logo" href><img src="assets/logo.png" alt="ACEds.jl logo"/></a><div class="docs-package-name"><span class="docs-autofit"><a href>ACEds.jl</a></span></div><button class="docs-search-query input is-rounded is-small is-clickable my-2 mx-auto py-1 px-2" id="documenter-search-query">Search docs (Ctrl + /)</button><ul class="docs-menu"><li class="is-active"><a class="tocitem" href>Home</a></li><li><span class="tocitem">Getting Started</span><ul><li><a class="tocitem" href="installation/">Installation Guide</a></li><li><a class="tocitem" href="overview/">Overview</a></li></ul></li><li><span class="tocitem">Workflow Examples</span><ul><li><a class="tocitem" href="fitting-eft/">Fitting an Electronic Friction Tensor</a></li><li><a class="tocitem" href="fitting-mbdpd/">Fitting a Dissipative Particle Dynamics Friction Model</a></li></ul></li><li><span class="tocitem">Function Manual</span><ul><li><a class="tocitem" href="function-manual/">Function Manual (@id Function-Manual)</a></li></ul></li></ul><div class="docs-version-selector field has-addons"><div class="control"><span class="docs-label button is-static is-size-7">Version</span></div><div class="docs-selector control is-expanded"><div class="select is-fullwidth is-size-7"><select id="documenter-version-selector"></select></div></div></div></nav><div class="docs-main"><header class="docs-navbar"><a class="docs-sidebar-button docs-navbar-link fa-solid fa-bars is-hidden-desktop" id="documenter-sidebar-button" href="#"></a><nav class="breadcrumb"><ul class="is-hidden-mobile"><li class="is-active"><a href>Home</a></li></ul><ul class="is-hidden-tablet"><li class="is-active"><a href>Home</a></li></ul></nav><div class="docs-right"><a class="docs-navbar-link" href="https://github.com/ACEsuit/ACEds.jl/blob/main/docs/src/index.md#" title="Edit source on GitHub"><span class="docs-icon fa-solid"></span></a><a class="docs-settings-button docs-navbar-link fa-solid fa-gear" id="documenter-settings-button" href="#" title="Settings"></a><a class="docs-article-toggle-button fa-solid fa-chevron-up" id="documenter-article-toggle-button" href="javascript:;" title="Collapse all docstrings"></a></div></header><article class="content" id="documenter-page"><h1 id="Introduction"><a class="docs-heading-anchor" href="#Introduction">Introduction</a><a id="Introduction-1"></a><a class="docs-heading-anchor-permalink" href="#Introduction" title="Permalink"></a></h1><p>The julia package <code>ACEds.jl</code> facilitates simulation and machine learning of configuration-dependent friction tensor models from data. The models are based on an equivariant Atomic Cluster Expansion (ACE) and, as such, are computationally highly efficient and size transferable. The underlying framework of model construction is described in detail in <a href="#ACEds-paper">Sachs et al., (2024)</a>. </p><p>For a quick start, we recommend reading the <a href="installation/">Installation Instructions</a> and the <a href="overview/">Overview</a> section, followed by the <a href="fitting-eft/">Workflow Examples</a>. Detailed documentation of front-end-facing functions can be found in the <a href="function-manual/">Function Manual</a>. </p><h3 id="ACEds-paper"><a class="docs-heading-anchor" href="#ACEds-paper">References</a><a id="ACEds-paper-1"></a><a class="docs-heading-anchor-permalink" href="#ACEds-paper" title="Permalink"></a></h3><p>If you are using <code>ACEds.jl</code> in your work, please cite the following article: </p><ul><li>Sachs, M., Stark, W. G., Maurer, R. J., &amp; Ortner, C. (2024). Equivariant Representation of Configuration-Dependent Friction Tensors in Langevin Heatbaths. <a href="https://doi.org/10.48550/arXiv.2407.13935">[arxiv]</a></li></ul></article><nav class="docs-footer"><a class="docs-footer-nextpage" href="installation/">Installation Guide »</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="auto">Automatic (OS)</option><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option><option value="catppuccin-latte">catppuccin-latte</option><option value="catppuccin-frappe">catppuccin-frappe</option><option value="catppuccin-macchiato">catppuccin-macchiato</option><option value="catppuccin-mocha">catppuccin-mocha</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 1.7.0 on <span class="colophon-date" title="Friday 1 November 2024 20:58">Friday 1 November 2024</span>. Using Julia version 1.11.1.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
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