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<!doctype html> <html lang=en > <meta charset=UTF-8 > <meta name=viewport content="width=device-width, initial-scale=1"> <link rel=stylesheet href="/css/franklin.css"> <link rel=stylesheet href="/css/pure.css"> <link rel=stylesheet href="/css/side-menu.css"> <style> .franklin-content{padding-left:10%;} @media (min-width: 940px) { .franklin-content {width: 640px; margin-left: 0px; padding-left: 80px;} .header {width: 700px;} } </style> <link rel=icon href="/assets/spades.png"> <title>ACEsuit</title> <div id=layout > <a href="#menu" id=menuLink class=menu-link ><span></span></a> <div id=menu > <div class=pure-menu > <!-- <span class=pure-menu-heading style="font-size:150%;text-align:center" >ACE</span> <br> --> <!-- <center> <span style="color:white; font-size:150%; ">ACE</span> <br> <img src="/assets/spades_border.png" width=100 > </center> --> <!-- <ul class=pure-menu-list > <li class="pure-menu-item {{ispage index.html}}pure-menu-selected{{end}}"><a href="/" class=pure-menu-link >Home</a> <li class="pure-menu-item {{ispage aceintro/*}}pure-menu-selected{{end}}"><a href="/aceintro/" class=pure-menu-link >Introduction</a> <li class="pure-menu-item {{ispage community/*}}pure-menu-selected{{end}}"><a href="/community/" class=pure-menu-link >Community</a> <li class="pure-menu-item {{ispage software/*}}pure-menu-selected{{end}}"><a href="/software/" class=pure-menu-link >Software</a> <li class="pure-menu-item {{ispage publications/*}}pure-menu-selected{{end}}"><a href="/publications/" class=pure-menu-link >Publications</a> <li class="pure-menu-item {{ispage contact/*}}pure-menu-selected{{end}}"><a href="/contact/" class=pure-menu-link >Contact</a> </ul> --> </div> <br> <center> <img src="/assets/Spades_border.png" width=140 > </center> </div> <div id=main > <div class=header > <h1>ACEsuit</h1> </div> <div class=franklin-content ><p><code>ACEsuit</code> is a collection of Julia packages built around the <em>Atomic Cluster Expansion</em> (ACE) Model, an efficient parameterisation scheme for many-body interactions in particle systems. ACE models are defined in terms of body-ordered polynomial invariant features of (possibly decorated) point clouds. This github org collects a wide variety of Julia and Python packages that build in some way on ACE methodology. </p> <h3 id=ace_potentials_in_julia ><a href="#ace_potentials_in_julia" class=header-anchor >ACE Potentials in Julia</a></h3> <p><a href="https://github.com/ACEsuit/ACEpotentials.jl"><code>ACEpotentials.jl</code></a> provides a user-oriented interface to a collection of several Julia packages that interoperate to fit models for atomic cluster expansion (ACE) interatomic potentials. </p> <ul> <li><p><a href="https://github.com/ACEsuit/ACEpotentials.jl">github repo ACEpotentials.jl</a> : user-oriented interface codes, documentation source</p> <li><p><a href="https://acesuit.github.io/ACEpotentials.jl/dev/">documentation</a> : documentation pages</p> <li><p><a href="https://github.com/ACEsuit/ACEpotentials.jl/discussions">Discussion group</a> : discussion group</p> </ul> <h3 id=mace ><a href="#mace" class=header-anchor >MACE </a></h3> <p>MACE provides fast and accurate machine learning interatomic potentials with higher order equivariant message passing. Each message uses a variant of the ACE expansion to make the higher body order computationally efficient. The <a href="https://github.com/ACEsuit/mace">mace package</a> is implemented in PyTorch.</p> <h3 id=under_development ><a href="#under_development" class=header-anchor >Under Development</a></h3> <ul> <li><p><a href="https://github.com/ACEsuit/ACE.jl">ACE.jl github repo</a> : an extension of <code>ACE1.jl</code> (on which <code>ACEpotentials.jl</code> builds) to allow equivariant features </p> <li><p><a href="https://github.com/ACEsuit/ACEatoms.jl"><code>ACEatoms.jl</code></a> - experimental interatomic potentials via <code>ACE.jl</code></p> <li><p><a href="https://github.com/ACEsuit/ACEds.jl"><code>ACEds.jl</code></a> - coarse-grained dynamical systems </p> <li><p><code>ACEhamiltonians.jl</code> : Hamiltonian operators with ACE, e.g., for tight binding </p> <li><p><code>ACEpsi.jl</code> : wave functions with ACE and VMC </p> <li><p><code>Polynomials4ML.jl</code> : new high-performance kernels for ACE models </p> <li><p><code>EquivariantModels.jl</code> : rewriting of ACE model architectures using <code>Lux.jl</code></p> </ul> <div class=page-foot > <div class=copyright > Last modified: August 22, 2023. Built with <a href="https://github.com/tlienart/Franklin.jl">Franklin.jl</a>. <a id=github href="https://github.com/ACEsuit/acesuit.github.io/blob/main/index.md">[Page source]</a> </div> </div> </div> </div> </div> <script src="/libs/pure/ui.min.js"></script>