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<!DOCTYPE html>
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<meta charset="utf-8">
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<meta name="viewport" content="width=device-width, initial-scale=1">
<meta name="description" content="XtalOpt, an open-source evolutionary algorithm designed for a priori crystal structure prediction.">
<meta name="author" content="Zackary Falls">
<meta property="og:title" content="XtalOpt - Zurek Lab">
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<p class="lead">XtalOpt is a free and truly open source multi-objective evolutionary algorithm designed for a priori prediction of functional materials with a fixed or variable composition.</p>
<br>
<center>
<a class="popup" target="_blank" href="dist/img/xtalopt-flow.png">
<img src="dist/img/xtalopt-flow.png" style="max-width:650px;width:100%">
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<br><br>
<p class="lead">
Using objectives (properties) calculated by external codes, XtalOpt can perform multi-objective ground state search using generalized fitness function or Pareto optimization.
</p>
<div class="row-fluid">
<div class="span12 text-center">
<a class="btn btn-large btn-basic" href="xtalopt.html">Learn More</a>
<a class="btn btn-large btn-basic" href="download.html">Download</a>
<a class="btn btn-large btn-basic" href="download.html#documentation">Documentation</a>
<a class="btn btn-large btn-basic" href="pub.html#applications">Applications</a>
<a class="btn btn-large btn-basic" href="pub.html#cite">How to Cite</a>
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<a class="anchor" id="about">
<br><br>
</a>
<div class="jumbotron" id="about">
<h2>About</h2>
<hr>
<p style="text-align:justify">
XtalOpt is an open-source code, published under the "NEW" BSD License, designed to perform <b>multi-objective evolutionary ground state search for novel functional materials over a fixed or variable composition</b>. Local optimizations can be performed using a variety of explicitly supported first-principles codes and classical force fields (e.g. VASP, Quantum-Espresso, Abinit, and GULP); while any desired total energy calculation tool (e.g., machine learning potentials) can be utilized through scripting.
<br><br>
XtalOpt is developed in <a class="ext-link" target="_blank" href="https://www.acsu.buffalo.edu/~ezurek/"><span class="icon"> </span>Eva Zurek's group</a> in University at Buffalo by (in alphabetical order):
<ul align="left" style="text-align:-moz-left">
<li>Patrick Avery</li>
<li>Zackary Falls</li>
<li>Samad Hajinazar</li>
<li>Allison Vacanti</li>
</ul>
</p>
<br>
<p style="text-align:justify">
With questions, bug reports, and collaboration proposals please contact Eva Zurek at ezurek-at-buffalo.edu.
</p>
</div>
<a class="anchor" id="news">
<br><br>
</a>
<div class="jumbotron" id="news">
<h2>News</h2>
<hr>
<!-- Version 14.2 Announcement -->
<details>
<summary><h4>❒ Sep 24, 2025: XtalOpt Version 14.3 Released</h4></summary>
<ul align="left" style="text-align:-moz-left">
<li> Re-implementation of non-dominated sorting algorithm to increase the efficiency of XtalOpt runs.
</ul>
<hr>
</details>
<!-- Version 14.2 Announcement -->
<details>
<summary><h4>❒ July 18, 2025: XtalOpt Version 14.2 Released</h4></summary>
<ul align="left" style="text-align:-moz-left">
<li> Option to specify the "minimum number of atoms" in the produced cells, applicable to variable-composition
search is added.
<li> Fixes and improvements are introduced to the workflow of genetic operations.
</ul>
<hr>
</details>
<!-- Version 14.1 Announcement -->
<details>
<summary><h4>❒ July 12, 2025: XtalOpt Version 14.1 Released</h4></summary>
<ul align="left" style="text-align:-moz-left">
<li> The <strong>"multi-cut" crossover</strong> operation is added, where the parent structures are sliced into
a user-specified number of ribbons for a better sampling of offspring atoms in variable-composition
search and parents with diverse unit cell sizes.
<li> The variable-composition search option is possible for elemental systems.
<li> The <strong>experimental</strong> option introduced in GUI to Import/Export
run parameters from/to XtalOpt CLI input file.
<li> The crossover for fixed/multi-composition searches improved for better handling
of parent structures with large difference in atom numbers.
<li> A more effective volume adjustment for new structures is applied.
<li> Relevant to variable-composition search, the user can specify the minimum number of atoms for new unit cells.
</ul>
<hr>
</details>
<!-- Version 14.0 Announcement -->
<details>
<summary><h4>❒ June 9, 2025: XtalOpt Version 14.0 Released</h4></summary>
<div class="row-fluid">
<div class="span6">
<ul align="left" style="text-align:-moz-left">
<br>
<li>XtalOpt can perform variable-composition search.</li>
<li>Pareto optimization scheme is available for multi-objective searches.</li>
<li>Volume limits can be specified for elements.</li>
<li>Explicit support for moment tensor potentials (MTPs) is added.</li>
<li>New similarity check option (RDF) is available.</li>
<li>New genetic operations are added: permutomic, permucomp, and supercell.</li>
<li>Various bug fixes and improvements.</li>
</ul>
</div>
<div class="span6">
<ul align="left" style="text-align:-moz-left">
<center>
<a class="popup" target="_blank" href="dist/img/news/tio-hull.png">
<img width="55%" src="dist/img/news/tio-hull.png" alt="tio-hull.png" style="border:2px solid grey;border-radius:10px">
</a>
<p style="font-size:10px">
Convex hull of the Ti-O system generated through variable-composition option of XtalOpt 14.
</p>
</center>
</ul>
</div>
</div>
<hr>
</details>
<!-- Version 13 Announcement -->
<details>
<summary><h4>❒ May 6, 2024: XtalOpt Version 13.0 Released</h4></summary>
<div class="row-fluid">
<div class="span6">
<ul align="left" style="text-align:-moz-left">
<li>Added the multi-objective evolutionary search (MOES) functionality to search for novel functional materials through:
<br>
(1) optimization of a desired set of user-specified objectives (including the AFLOW-ML hardness),
<br>
(2) constrained evolutionary search.</li>
<br>
<center>
<a class="popup" target="_blank" href="dist/img/news/xtalopt-moes-old.png">
<img width="70%" src="dist/img/news/xtalopt-moes-old.png" alt="xtalopt-moes-old.png" style="border:2px solid grey;border-radius:10px">
</a>
<p style="font-size:10px">
MOES tab in the graphical user interface of XtalOpt version 13.
</p>
</center>
<li>Implemented the "localQueue" option to run XtalOpt locally on a computational cluster with local optimizations submitted to a queue.</li>
</ul>
</div>
<div class="span6">
<ul align="left" style="text-align:-moz-left">
<center>
<a class="popup" target="_blank" href="dist/img/news/xtalopt-scaled-volume.png">
<img width="55%" src="dist/img/news/xtalopt-scaled-volume.png" alt="xtalopt-scaled-volume.png" style="border:2px solid grey;border-radius:10px">
</a>
<p style="font-size:10px">
Setting the volume limits using the scaled volume option in the graphical user interface of XtalOpt version 13.
</p>
</center>
<li>Added the "scaled volume" option to set the minimum and maximum volume limits for the search.</li>
<li>Added the "softExit" and "hardExit" options to command-line interface for terminating the XtalOpt run once desired number of structures are generated.</li>
<li>Added the support for the VASP machine learning OUTCAR output files.</li>
<li>Various bug fixes.</li>
</ul>
</div>
</div>
<hr>
</details>
<!-- Version 12 Announcement -->
<details>
<summary><h4>❒ Oct 21, 2018: XtalOpt Version r12.0 Released</h4></summary>
<div class="row-fluid">
<div class="span6">
<ul align="left" style="text-align:-moz-left">
<li>Added a hardness calculation via AFLOW-ML (Automatic FLOW for Materials Discovery - Machine Learning).</li>
<li>Added a hardness fitness function, which allows for the prediction of hard structures.</li>
<li>Added a generic optimizer, which allows the user to employ many previously unsupported optimizers for minimizing the geometry of an extended system.</li>
<br>
<center>
<a class="popup" target="_blank" href="dist/img/news/xtalopt-hardness-enthalpy-plot.png">
<img width="70%" src="dist/img/news/xtalopt-hardness-enthalpy-plot.png" alt="xtalopt-hardness-enthalpy-plot.png" style="border:2px solid grey;border-radius:10px">
</a>
<p style="font-size:10px">
Example of a Hardness vs. Energy plot generated during a hardness search with XtalOpt.
</p>
</center>
</ul>
</div>
<div class="span6">
<ul align="left" style="text-align:-moz-left">
<center>
<a class="popup" target="_blank" href="dist/img/news/theoreticalXRDPattern.png">
<img width="55%" src="dist/img/news/theoreticalXRDPattern.png" alt="theoreticalXRDPattern.png" style="border:2px solid grey;border-radius:10px">
</a>
<p style="font-size:10px">
Example of a simulated XRD pattern generated with XtalOpt.
</p>
</center>
<li>Added the ability to generate a simulated XRD (X-Ray Diffraction) pattern.</li>
<li>Added the ability to use different optimizers and queuing interfaces for each optimization step.</li>
<li>Implemented various bug fixes.</li>
</ul>
</div>
</div>
<hr>
</details>
<!-- Version 11 Announcement -->
<details>
<summary><h4>❒ Sep 11, 2017: XtalOpt Version r11.0 Released</h4></summary>
<div class="row-fluid">
<div class="span6">
<ul align="left" style="text-align:-moz-left">
<li>Removed dependence on Avogadro and Open Babel, making XtalOpt a stand-alone program rather than an extension.</li>
<li>Changed the license from GPLv2 to a 3-Clause BSD license.</li>
<li>Added the optional use of Avogadro2 to render crystals through a remote procedure call (RPC) protocol.</li>
<br>
<center>
<a class="popup" target="_blank" href="dist/img/news/avogadro2rpc.png">
<img width="70%" src="dist/img/news/avogadro2rpc.png" alt="avogadro2rpc.png" style="border:2px solid grey;border-radius:10px">
</a>
<p style="font-size:10px">
Example of using Avogadro2 to render a crystal via RPC.
</p>
</center>
</ul>
</div>
<div class="span6">
<ul align="left" style="text-align:-moz-left">
<center>
<a class="popup" target="_blank" href="dist/img/news/cli-example.png">
<img width="70%" src="dist/img/news/cli-example.png" alt="cli-example.png" style="border:2px solid grey;border-radius:10px">
</a>
<p style="font-size:10px">
Example of using the CLI mode of XtalOpt.
</p>
</center>
<li>Added a command-line interface (CLI) to run the program and generate plots.</li>
<li>Added the ability for the user to define custom minimum inter-atomic distances (IAD) between pairs of atom types.</li>
<li>Implemented various bug fixes.</li>
</ul>
</div>
</div>
<hr>
</details>
<!-- Version 10 Announcement -->
<details>
<summary><h4>❒ Jun 14, 2017: XtalOpt Version r10.0 Released</h4></summary>
<center>
<a class="popup" target="_blank" href="dist/img/news/xtalopt-r10.png">
<img width="45%" src="dist/img/news/xtalopt-r10.png" alt="xtalopt-r10" max-width="85%">
</a>
</center>
<div class="row-fluid">
<div class="span6">
<ul align="left" style="text-align:-moz-left">
<center>
<a class="popup" target="_blank" href="dist/img/news/randspg-cb.png">
<img width="80%" src="dist/img/news/randspg-cb.png" alt="randspg-cb" max-width="85%" style="border:2px solid grey;border-radius:10px">
</a>
</center>
<br><br>
<li>Implementation of RandSpg, an algorithm that generates random crystals with specific spacegroups. This algorithm can optionally be used to create symmetric structures in the initial random generation.</li>
<br><br>
<center>
<a class="popup" target="_blank" href="dist/img/news/randspg-dialog.png">
<img width="80%" src="dist/img/news/randspg-dialog.png" alt="randspg-dialog" max-width="85%">
</a>
</center>
</ul>
</div>
<div class="span6">
<ul align="left" style="text-align:-moz-left">
<li>Inclusion of variable formula units within XtalOpt enables the search for cells with multiple numbers of formula units within a single run.</li>
<br><br>
<center>
<a class="popup" target="_blank" href="dist/img/news/fu.png">
<img width="80%" src="dist/img/news/fu.png" alt="formula units" max-width="85%" style="border:2px solid grey;border-radius:10px">
</a>
</center>
<br><br>
<li>A molecular-unit generator permits users to create single-center molecules in the unit cell during the initial generation step.</li>
<br><br>
<center>
<a class="popup" target="_blank" href="dist/img/news/molunit.png">
<img width="70%" src="dist/img/news/molunit.png" alt="molUnit" max-width="85%" style="border:2px solid grey;border-radius:10px">
</a>
</center>
</ul>
</div>
</div>
<hr>
</details>
<!-- Avogadro2 Announcement -->
<details>
<summary><h4>❒ Avogadro2 Updates</h4></summary>
Our Ph.D. student, Patrick Avery, was accepted to the Google Summer of Code 2016!!!
<br><br>
He has been working on Avogadro2.
<br><br>
You can read about his most recent work on his <a target='_blank' href="http://avogadro2crystals.blogspot.com/2016/06/recently-those-of-us-in-google-summer.html?m=1">blog</a>.
<hr>
</details>
<!-- Version 9 Announcement -->
<details>
<summary><h4>❒ Aug 11, 2016: XtalOpt Version r9.1 Released</h4></summary>
<div class="row-fluid">
<div class="span6">
<ul align="left" style="text-align:-moz-left">
<li>Customizable polling interval for updating remote queue information.</li>
<li>Automatic removal of remote working files optional.</li>
<center>
<a class="popup" target="_blank" href="dist/img/news/xtalopt-queue.png">
<img width="90%" src="dist/img/news/xtalopt-queue.png" alt="xtalopt-queue.png" max-width="85%">
</a>
</center>
<li>Optional removal of unnecessary files for VASP calculations.</li>
<li>Added a new "mitosis" function used to generate higher local order for initial structures.</li>
<br><br>
<center>
<a class="popup" target="_blank" href="dist/img/news/mitosis.png">
<img width="70%" src="dist/img/news/mitosis.png" alt="mitosis.png" style="border:2px solid grey;border-radius:10px">
</a>
<p style="font-size:10px">
Options for the "mitosis" function found in the "Structure Limits" tab.
</p>
</center>
<li>Option to rank all current structures and export structures to a new subdirectory as .cml, CONTCAR, or .got.</li>
</ul>
</div>
<div class="span6">
<ul align="left" style="text-align:-moz-left">
<li>Limit the total number of structures created during a run.</li>
<li>New option to replace a failing structure with a new offspring.</li>
<li>Ability to “inject” (seed) a structure mid-run</li>
<li>Minimum atomic separation now specified as a fraction of the sum of atomic radii, with a hard minimum.</li>
<li>Submission of remote calculations is throttled to ease DRMS load.</li>
<li>More server-friendly method of fetching queue data.</li>
<li>Support for GULP shell/core calculations added.</li>
<li>Incorporated the XtalComp library for duplicate structure removal (niching).</li>
<br>
<center>
<a class="popup" target="_blank" href="dist/img/news/xtalopt-dup.png">
<img width="40%" src="dist/img/news/xtalopt-dup.png" alt="xtalopt-dup.png" style="border:2px solid grey;border-radius:10px">
</a>
</center>
<br>
<li>Fix compilation against Qt 4.6.3 and 4.8.0.</li>
<li>Updated space-group detection library to spglib 1.0.8.</li>
<li>Bundled libssh library removed, now an optional dependency.</li>
<li>Added option to use command-line ssh/scp interfaces when libssh is unavailable or Kerberos authentication is needed.</li>
<li>Implemented an extension for an automated stochastic docking program (RandomDock) that supports MOPAC, ADF, GAMESS and Gaussian as back-end molecular quantum chemistry engines.</li>
<li>Numerous misc bug fixes.</li>
</ul>
</div>
</div>
</details>
</div>
<a class="anchor" id="support">
<br><br>
</a>
<div class="jumbotron">
<h2>Supporters</h2>
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