{"id":24,"date":"2018-03-14T07:36:52","date_gmt":"2018-03-14T07:36:52","guid":{"rendered":"http:\/\/miguelcaro.org\/?page_id=24"},"modified":"2020-02-07T03:29:40","modified_gmt":"2020-02-07T03:29:40","slug":"research","status":"publish","type":"page","link":"https:\/\/miguelcaro.org\/wp\/research\/","title":{"rendered":"Research"},"content":{"rendered":"\n<p>Our current research focuses on development and application of <strong>machine learning methods to model interatomic interactions<\/strong>, including the development of <strong>many-body atomic descriptors<\/strong>. Topics include <strong>carbon-based nanostructures and nanomaterials, metal nanoparticles, catalysis and X-ray spectroscopy<\/strong>.<\/p>\n\n\n\n<p>This page is currently <strong>under construction<\/strong>. You can visit our <a href=\"https:\/\/miguelcaro.org\/wp\/publications\/\">Publication List<\/a> for an up-to-date account of our published work. You can also browse the list below to find out more about different topics of our past research (we are hoping to update this list as soon as time allows).<\/p>\n\n\n<style><\/style><div class=\"wplp_outside wplp_widget_287\" style=\"max-width:100%;\"><span class=\"wpcu_block_title\">Research topics<\/span><div id=\"wplp_widget_287\" class=\"wplp_widget_default wplp_container vertical swiper wplp-swiper default cols1\" data-theme=\"default\" data-post=\"287\" style=\"\" data-max-elts=\"10\" data-per-page=\"20\"><div class=\"wplp_listposts swiper-wrapper\" id=\"default_287\" style=\"width: 100%;\" ><div class=\"swiper-slide\" style=\"\"><div class=\"insideframe\"><div id=\"wplp_box_top_287_915\" class=\"wpcu-front-box top equalHeightImg\" ><div class=\"wplp-box-item\"><\/div><\/div><div id=\"wplp_box_left_287_915\" class=\"wpcu-front-box left wpcu-custom-position\" style=\"width: 30%\"><div class=\"wplp-box-item\"><a href=\"https:\/\/miguelcaro.org\/wp\/2024\/05\/22\/experiment-driven-computational-simulation-of-materials\/\"  class=\"thumbnail\"><span class=\"img_cropper\" style=\"margin-right:4px;margin-bottom:4px;max-width:100%;\"><img decoding=\"async\" src=\"https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2024\/05\/images_large_ja4c01897_0011.jpeg\" style=\"aspect-ratio:4\/3;\" srcset=\"https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2024\/05\/images_large_ja4c01897_0011.jpeg 998w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2024\/05\/images_large_ja4c01897_0011-300x160.jpeg 300w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2024\/05\/images_large_ja4c01897_0011-768x409.jpeg 768w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2024\/05\/images_large_ja4c01897_0011-780x415.jpeg 780w\" alt=\"Experiment-driven computational simulation of materials\" class=\"wplp_thumb\" \/><\/span><\/a><\/div><\/div><div id=\"wplp_box_right_287_915\" class=\"wpcu-front-box right wpcu-custom-position\" style=\"width: 70%\"><div class=\"wplp-box-item\"><a href=\"https:\/\/miguelcaro.org\/wp\/2024\/05\/22\/experiment-driven-computational-simulation-of-materials\/\"  class=\"title\">Experiment-driven computational simulation of materials<\/a><span class=\"date\">May 22, 2024<\/span><span class=\"text\"><span style=\"max-height:2.8em\" class=\"line_limit\">This is a synopsis of the paper by T. Zarrouk, R. Ibragimova, A.P. Bart\u00f3k and M.A. Caro, &#8220;Experiment-Driven Atomistic Materials Modeling: A Case Study Combining X-Ray Photoelectron Spectroscopy and Machine Learning Potentials to Infer the Structure of Oxygen-Rich Amorphous Carbon&#8221;, J. Am. Chem. Soc., DOI:10.1021\/jacs.4c01897, available as an Open Access PDF from the publisher&#8217;s website. &hellip;<\/span><span style=\"margin-left:3px; max-height:2.8em\" class=\"line_limit\"> [...]<\/span><\/span><span class=\"custom_fields\">\n<!-- WPLP Unknown field: Custom_Fields -->\n<\/span><a href=\"https:\/\/miguelcaro.org\/wp\/2024\/05\/22\/experiment-driven-computational-simulation-of-materials\/\"  class=\"read-more\">Read more...<\/a><\/div><\/div><div id=\"wplp_box_bottom_287_915\" class=\"wpcu-front-box bottom \" ><div class=\"wplp-box-item\"><\/div><\/div><\/div><\/div><div class=\"swiper-slide\" style=\"\"><div class=\"insideframe\"><div id=\"wplp_box_top_287_893\" class=\"wpcu-front-box top equalHeightImg\" ><div class=\"wplp-box-item\"><\/div><\/div><div id=\"wplp_box_left_287_893\" class=\"wpcu-front-box left wpcu-custom-position\" style=\"width: 30%\"><div class=\"wplp-box-item\"><a href=\"https:\/\/miguelcaro.org\/wp\/2024\/05\/17\/representing-databases-of-materials-and-molecules-in-two-dimensions\/\"  class=\"thumbnail\"><span class=\"img_cropper\" style=\"margin-right:4px;margin-bottom:4px;max-width:100%;\"><img decoding=\"async\" src=\"https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2024\/05\/psad432ef7_hr.jpg\" style=\"aspect-ratio:4\/3;\" srcset=\"https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2024\/05\/psad432ef7_hr.jpg 1720w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2024\/05\/psad432ef7_hr-300x265.jpg 300w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2024\/05\/psad432ef7_hr-1024x904.jpg 1024w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2024\/05\/psad432ef7_hr-768x678.jpg 768w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2024\/05\/psad432ef7_hr-1536x1357.jpg 1536w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2024\/05\/psad432ef7_hr-1600x1413.jpg 1600w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2024\/05\/psad432ef7_hr-780x689.jpg 780w\" alt=\"Representing databases of materials and molecules in two dimensions\" class=\"wplp_thumb\" \/><\/span><\/a><\/div><\/div><div id=\"wplp_box_right_287_893\" class=\"wpcu-front-box right wpcu-custom-position\" style=\"width: 70%\"><div class=\"wplp-box-item\"><a href=\"https:\/\/miguelcaro.org\/wp\/2024\/05\/17\/representing-databases-of-materials-and-molecules-in-two-dimensions\/\"  class=\"title\">Representing databases of materials and molecules in two dimensions<\/a><span class=\"date\">May 17, 2024<\/span><span class=\"text\"><span style=\"max-height:2.8em\" class=\"line_limit\">The research highlighted in this post is part of the following paper: &#8220;Cluster-based multidimensional scaling embedding tool for data visualization&#8221;, by P. Hern\u00e1ndez-Le\u00f3n and M.A. Caro, Phys. Scr.&nbsp;99,&nbsp;066004 (2024). Available Open Access . The figures in this article are reproduced from that publication under the CC-BY 4.0 license. One of the consequences of the emergence &hellip;<\/span><span style=\"margin-left:3px; max-height:2.8em\" class=\"line_limit\"> [...]<\/span><\/span><span class=\"custom_fields\">\n<!-- WPLP Unknown field: Custom_Fields -->\n<\/span><a href=\"https:\/\/miguelcaro.org\/wp\/2024\/05\/17\/representing-databases-of-materials-and-molecules-in-two-dimensions\/\"  class=\"read-more\">Read more...<\/a><\/div><\/div><div id=\"wplp_box_bottom_287_893\" class=\"wpcu-front-box bottom \" ><div class=\"wplp-box-item\"><\/div><\/div><\/div><\/div><div class=\"swiper-slide\" style=\"\"><div class=\"insideframe\"><div id=\"wplp_box_top_287_845\" class=\"wpcu-front-box top equalHeightImg\" ><div class=\"wplp-box-item\"><\/div><\/div><div id=\"wplp_box_left_287_845\" class=\"wpcu-front-box left wpcu-custom-position\" style=\"width: 30%\"><div class=\"wplp-box-item\"><a href=\"https:\/\/miguelcaro.org\/wp\/2023\/06\/26\/looking-for-stable-iron-nanoparticles\/\"  class=\"thumbnail\"><span class=\"img_cropper\" style=\"margin-right:4px;margin-bottom:4px;max-width:100%;\"><img decoding=\"async\" src=\"https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2023\/06\/surface_sites.png\" style=\"aspect-ratio:4\/3;\" srcset=\"https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2023\/06\/surface_sites.png 2201w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2023\/06\/surface_sites-300x251.png 300w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2023\/06\/surface_sites-1024x857.png 1024w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2023\/06\/surface_sites-768x642.png 768w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2023\/06\/surface_sites-1536x1285.png 1536w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2023\/06\/surface_sites-2048x1713.png 2048w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2023\/06\/surface_sites-1600x1338.png 1600w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2023\/06\/surface_sites-780x652.png 780w\" alt=\"Looking for stable iron nanoparticles\" class=\"wplp_thumb\" \/><\/span><\/a><\/div><\/div><div id=\"wplp_box_right_287_845\" class=\"wpcu-front-box right wpcu-custom-position\" style=\"width: 70%\"><div class=\"wplp-box-item\"><a href=\"https:\/\/miguelcaro.org\/wp\/2023\/06\/26\/looking-for-stable-iron-nanoparticles\/\"  class=\"title\">Looking for stable iron nanoparticles<\/a><span class=\"date\">June 26, 2023<\/span><span class=\"text\"><span style=\"max-height:2.8em\" class=\"line_limit\">This research is published in R. Jana and M.A. Caro, &#8220;Searching for iron nanoparticles with a general-purpose Gaussian approximation potential&#8221;, Phys. Rev. B 107, 245421 (2023) [also available from the arXiv]. Reprinted figures are copyright (c) 2023 of the American Physical Society. The video is copyright (c) 2023 of M.A. Caro. In the field of &hellip;<\/span><span style=\"margin-left:3px; max-height:2.8em\" class=\"line_limit\"> [...]<\/span><\/span><span class=\"custom_fields\">\n<!-- WPLP Unknown field: Custom_Fields -->\n<\/span><a href=\"https:\/\/miguelcaro.org\/wp\/2023\/06\/26\/looking-for-stable-iron-nanoparticles\/\"  class=\"read-more\">Read more...<\/a><\/div><\/div><div id=\"wplp_box_bottom_287_845\" class=\"wpcu-front-box bottom \" ><div class=\"wplp-box-item\"><\/div><\/div><\/div><\/div><div class=\"swiper-slide\" style=\"\"><div class=\"insideframe\"><div id=\"wplp_box_top_287_821\" class=\"wpcu-front-box top equalHeightImg\" ><div class=\"wplp-box-item\"><\/div><\/div><div id=\"wplp_box_left_287_821\" class=\"wpcu-front-box left wpcu-custom-position\" style=\"width: 30%\"><div class=\"wplp-box-item\"><a href=\"https:\/\/miguelcaro.org\/wp\/2023\/03\/06\/understanding-the-structure-of-amorphous-carbon-and-silicon-with-machine-learning-atomistic-modeling\/\"  class=\"thumbnail\"><span class=\"img_cropper\" style=\"margin-right:4px;margin-bottom:4px;max-width:100%;\"><img decoding=\"async\" src=\"https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2023\/03\/a-Si_quench.png\" style=\"aspect-ratio:4\/3;\" srcset=\"https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2023\/03\/a-Si_quench.png 979w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2023\/03\/a-Si_quench-300x223.png 300w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2023\/03\/a-Si_quench-768x572.png 768w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2023\/03\/a-Si_quench-780x581.png 780w\" alt=\"Understanding the structure of amorphous carbon and silicon with machine learning atomistic modeling\" class=\"wplp_thumb\" \/><\/span><\/a><\/div><\/div><div id=\"wplp_box_right_287_821\" class=\"wpcu-front-box right wpcu-custom-position\" style=\"width: 70%\"><div class=\"wplp-box-item\"><a href=\"https:\/\/miguelcaro.org\/wp\/2023\/03\/06\/understanding-the-structure-of-amorphous-carbon-and-silicon-with-machine-learning-atomistic-modeling\/\"  class=\"title\">Understanding the structure of amorphous carbon and silicon with machine learning atomistic modeling<\/a><span class=\"date\">March 6, 2023<\/span><span class=\"text\"><span style=\"max-height:2.8em\" class=\"line_limit\">When we think about semiconductors the first ones to come to mind are silicon, germanium and the III-Vs (GaAs, InP, AlN, GaN, etc.), in their crystalline forms. In fact, the degree of crystallinity in these materials often dictates the quality of the devices that can be made with them. As an example, dislocation densities as &hellip;<\/span><span style=\"margin-left:3px; max-height:2.8em\" class=\"line_limit\"> [...]<\/span><\/span><span class=\"custom_fields\">\n<!-- WPLP Unknown field: Custom_Fields -->\n<\/span><a href=\"https:\/\/miguelcaro.org\/wp\/2023\/03\/06\/understanding-the-structure-of-amorphous-carbon-and-silicon-with-machine-learning-atomistic-modeling\/\"  class=\"read-more\">Read more...<\/a><\/div><\/div><div id=\"wplp_box_bottom_287_821\" class=\"wpcu-front-box bottom \" ><div class=\"wplp-box-item\"><\/div><\/div><\/div><\/div><div class=\"swiper-slide\" style=\"\"><div class=\"insideframe\"><div id=\"wplp_box_top_287_735\" class=\"wpcu-front-box top equalHeightImg\" ><div class=\"wplp-box-item\"><\/div><\/div><div id=\"wplp_box_left_287_735\" class=\"wpcu-front-box left wpcu-custom-position\" style=\"width: 30%\"><div class=\"wplp-box-item\"><a href=\"https:\/\/miguelcaro.org\/wp\/2022\/07\/13\/automated-x-ray-photoelectron-spectroscopy-xps-prediction-for-carbon-based-materials-combining-dft-gw-and-machine-learning\/\"  class=\"thumbnail\"><span class=\"img_cropper\" style=\"margin-right:4px;margin-bottom:4px;max-width:100%;\"><img decoding=\"async\" src=\"https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2022\/07\/toc-crop.png\" style=\"aspect-ratio:4\/3;\" srcset=\"https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2022\/07\/toc-crop.png 979w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2022\/07\/toc-crop-300x162.png 300w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2022\/07\/toc-crop-768x415.png 768w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2022\/07\/toc-crop-780x421.png 780w\" alt=\"Automated X-ray photoelectron spectroscopy (XPS) prediction for carbon-based materials: combining DFT, GW and machine learning\" class=\"wplp_thumb\" \/><\/span><\/a><\/div><\/div><div id=\"wplp_box_right_287_735\" class=\"wpcu-front-box right wpcu-custom-position\" style=\"width: 70%\"><div class=\"wplp-box-item\"><a href=\"https:\/\/miguelcaro.org\/wp\/2022\/07\/13\/automated-x-ray-photoelectron-spectroscopy-xps-prediction-for-carbon-based-materials-combining-dft-gw-and-machine-learning\/\"  class=\"title\">Automated X-ray photoelectron spectroscopy (XPS) prediction for carbon-based materials: combining DFT, GW and machine learning<\/a><span class=\"date\">July 13, 2022<\/span><span class=\"text\"><span style=\"max-height:2.8em\" class=\"line_limit\">The details of this work are now published (open access ) in Chem. Mater. and our automated prediction tool is available from nanocarbon.fi\/xps. Many popular experimental methods for determining the structure of materials rely on the periodic repetition of atomic arrangements present in crystals. A common example is X-ray diffraction. For amorphous materials, the lack &hellip;<\/span><span style=\"margin-left:3px; max-height:2.8em\" class=\"line_limit\"> [...]<\/span><\/span><span class=\"custom_fields\">\n<!-- WPLP Unknown field: Custom_Fields -->\n<\/span><a href=\"https:\/\/miguelcaro.org\/wp\/2022\/07\/13\/automated-x-ray-photoelectron-spectroscopy-xps-prediction-for-carbon-based-materials-combining-dft-gw-and-machine-learning\/\"  class=\"read-more\">Read more...<\/a><\/div><\/div><div id=\"wplp_box_bottom_287_735\" class=\"wpcu-front-box bottom \" ><div class=\"wplp-box-item\"><\/div><\/div><\/div><\/div><div class=\"swiper-slide\" style=\"\"><div class=\"insideframe\"><div id=\"wplp_box_top_287_669\" class=\"wpcu-front-box top equalHeightImg\" ><div class=\"wplp-box-item\"><\/div><\/div><div id=\"wplp_box_left_287_669\" class=\"wpcu-front-box left wpcu-custom-position\" style=\"width: 30%\"><div class=\"wplp-box-item\"><a href=\"https:\/\/miguelcaro.org\/wp\/2022\/01\/04\/structure-and-properties-of-nanoporous-carbons\/\"  class=\"thumbnail\"><span class=\"img_cropper\" style=\"margin-right:4px;margin-bottom:4px;max-width:100%;\"><img decoding=\"async\" src=\"https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2022\/01\/cm1c03279_0012.jpeg\" style=\"aspect-ratio:4\/3;\" srcset=\"https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2022\/01\/cm1c03279_0012.jpeg 996w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2022\/01\/cm1c03279_0012-300x169.jpeg 300w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2022\/01\/cm1c03279_0012-768x433.jpeg 768w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2022\/01\/cm1c03279_0012-780x440.jpeg 780w\" alt=\"Structure and properties of nanoporous carbons\" class=\"wplp_thumb\" \/><\/span><\/a><\/div><\/div><div id=\"wplp_box_right_287_669\" class=\"wpcu-front-box right wpcu-custom-position\" style=\"width: 70%\"><div class=\"wplp-box-item\"><a href=\"https:\/\/miguelcaro.org\/wp\/2022\/01\/04\/structure-and-properties-of-nanoporous-carbons\/\"  class=\"title\">Structure and properties of nanoporous carbons<\/a><span class=\"date\">January 4, 2022<\/span><span class=\"text\"><span style=\"max-height:2.8em\" class=\"line_limit\">Nanoporous carbons are an emerging class of materials with important applications in energy storage. In particular, the ability of graphitic carbons to intercalate ions is exploited in commercial Li-ion batteries where the anode is (typically) made of graphite and Li ions become electrostatically bound to the carbon host as the battery is charged: electrons are &hellip;<\/span><span style=\"margin-left:3px; max-height:2.8em\" class=\"line_limit\"> [...]<\/span><\/span><span class=\"custom_fields\">\n<!-- WPLP Unknown field: Custom_Fields -->\n<\/span><a href=\"https:\/\/miguelcaro.org\/wp\/2022\/01\/04\/structure-and-properties-of-nanoporous-carbons\/\"  class=\"read-more\">Read more...<\/a><\/div><\/div><div id=\"wplp_box_bottom_287_669\" class=\"wpcu-front-box bottom \" ><div class=\"wplp-box-item\"><\/div><\/div><\/div><\/div><div class=\"swiper-slide\" style=\"\"><div class=\"insideframe\"><div id=\"wplp_box_top_287_607\" class=\"wpcu-front-box top equalHeightImg\" ><div class=\"wplp-box-item\"><\/div><\/div><div id=\"wplp_box_left_287_607\" class=\"wpcu-front-box left wpcu-custom-position\" style=\"width: 30%\"><div class=\"wplp-box-item\"><a href=\"https:\/\/miguelcaro.org\/wp\/2021\/08\/07\/adding-van-der-waals-corrections-to-gap-force-fields\/\"  class=\"thumbnail\"><span class=\"img_cropper\" style=\"margin-right:4px;margin-bottom:4px;max-width:100%;\"><img decoding=\"async\" src=\"https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2021\/08\/c60_phase_diagram.png\" style=\"aspect-ratio:4\/3;\" srcset=\"https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2021\/08\/c60_phase_diagram.png 1150w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2021\/08\/c60_phase_diagram-300x256.png 300w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2021\/08\/c60_phase_diagram-1024x873.png 1024w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2021\/08\/c60_phase_diagram-768x654.png 768w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2021\/08\/c60_phase_diagram-780x665.png 780w\" alt=\"Adding Van der Waals corrections to GAP force fields\" class=\"wplp_thumb\" \/><\/span><\/a><\/div><\/div><div id=\"wplp_box_right_287_607\" class=\"wpcu-front-box right wpcu-custom-position\" style=\"width: 70%\"><div class=\"wplp-box-item\"><a href=\"https:\/\/miguelcaro.org\/wp\/2021\/08\/07\/adding-van-der-waals-corrections-to-gap-force-fields\/\"  class=\"title\">Adding Van der Waals corrections to GAP force fields<\/a><span class=\"date\">August 7, 2021<\/span><span class=\"text\"><span style=\"max-height:2.8em\" class=\"line_limit\">This post is about the following paper (and the figures are reproduced from it and are copyright of the American Physical Society): &#8220;Machine learning force fields based on local parametrization of dispersion interactions: Application to the phase diagram of C60&#8220;, by Heikki Muhli, Xi Chen, Albert P. Bart\u00f3k, Patricia Hern\u00e1ndez-Le\u00f3n, G\u00e1bor Cs\u00e1nyi, Tapio Ala-Nissila, and &hellip;<\/span><span style=\"margin-left:3px; max-height:2.8em\" class=\"line_limit\"> [...]<\/span><\/span><span class=\"custom_fields\">\n<!-- WPLP Unknown field: Custom_Fields -->\n<\/span><a href=\"https:\/\/miguelcaro.org\/wp\/2021\/08\/07\/adding-van-der-waals-corrections-to-gap-force-fields\/\"  class=\"read-more\">Read more...<\/a><\/div><\/div><div id=\"wplp_box_bottom_287_607\" class=\"wpcu-front-box bottom \" ><div class=\"wplp-box-item\"><\/div><\/div><\/div><\/div><div class=\"swiper-slide\" style=\"\"><div class=\"insideframe\"><div id=\"wplp_box_top_287_526\" class=\"wpcu-front-box top equalHeightImg\" ><div class=\"wplp-box-item\"><\/div><\/div><div id=\"wplp_box_left_287_526\" class=\"wpcu-front-box left wpcu-custom-position\" style=\"width: 30%\"><div class=\"wplp-box-item\"><a href=\"https:\/\/miguelcaro.org\/wp\/2021\/02\/10\/sumo-hpc-fat-node-for-gap-training\/\"  class=\"thumbnail\"><span class=\"img_cropper\" style=\"margin-right:4px;margin-bottom:4px;max-width:100%;\"><img decoding=\"async\" src=\"https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2021\/02\/sumo-hpc2.png\" style=\"aspect-ratio:4\/3;\" srcset=\"https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2021\/02\/sumo-hpc2.png 1918w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2021\/02\/sumo-hpc2-300x124.png 300w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2021\/02\/sumo-hpc2-1024x424.png 1024w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2021\/02\/sumo-hpc2-768x318.png 768w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2021\/02\/sumo-hpc2-1536x637.png 1536w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2021\/02\/sumo-hpc2-1600x663.png 1600w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2021\/02\/sumo-hpc2-780x323.png 780w\" alt=\"SUMO HPC fat node for GAP training\" class=\"wplp_thumb\" \/><\/span><\/a><\/div><\/div><div id=\"wplp_box_right_287_526\" class=\"wpcu-front-box right wpcu-custom-position\" style=\"width: 70%\"><div class=\"wplp-box-item\"><a href=\"https:\/\/miguelcaro.org\/wp\/2021\/02\/10\/sumo-hpc-fat-node-for-gap-training\/\"  class=\"title\">SUMO HPC fat node for GAP training<\/a><span class=\"date\">February 10, 2021<\/span><span class=\"text\"><span style=\"max-height:2.8em\" class=\"line_limit\">We are very excited to welcome our new dedicated state-of-the-art &#8220;fat node&#8221; (jargon for &#8220;high memory server&#8221;) SUMO, which we will use primarily to train machine learning GAP potentials. These potentials use lots of structural and energy\/forces atomic data, and thus require large amounts of RAM. Our SUMO-I machine (we&#8217;re being optimistic that there will &hellip;<\/span><span style=\"margin-left:3px; max-height:2.8em\" class=\"line_limit\"> [...]<\/span><\/span><span class=\"custom_fields\">\n<!-- WPLP Unknown field: Custom_Fields -->\n<\/span><a href=\"https:\/\/miguelcaro.org\/wp\/2021\/02\/10\/sumo-hpc-fat-node-for-gap-training\/\"  class=\"read-more\">Read more...<\/a><\/div><\/div><div id=\"wplp_box_bottom_287_526\" class=\"wpcu-front-box bottom \" ><div class=\"wplp-box-item\"><\/div><\/div><\/div><\/div><div class=\"swiper-slide\" style=\"\"><div class=\"insideframe\"><div id=\"wplp_box_top_287_471\" class=\"wpcu-front-box top equalHeightImg\" ><div class=\"wplp-box-item\"><\/div><\/div><div id=\"wplp_box_left_287_471\" class=\"wpcu-front-box left wpcu-custom-position\" style=\"width: 30%\"><div class=\"wplp-box-item\"><a href=\"https:\/\/miguelcaro.org\/wp\/2020\/11\/03\/structure-and-growth-mechanism-of-amorphous-carbon\/\"  class=\"thumbnail\"><span class=\"img_cropper\" style=\"margin-right:4px;margin-bottom:4px;max-width:100%;\"><img decoding=\"async\" src=\"https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2020\/11\/ta-C.png\" style=\"aspect-ratio:4\/3;\" srcset=\"https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2020\/11\/ta-C.png 500w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2020\/11\/ta-C-300x150.png 300w\" alt=\"Structure and growth mechanism of amorphous carbon\" class=\"wplp_thumb\" \/><\/span><\/a><\/div><\/div><div id=\"wplp_box_right_287_471\" class=\"wpcu-front-box right wpcu-custom-position\" style=\"width: 70%\"><div class=\"wplp-box-item\"><a href=\"https:\/\/miguelcaro.org\/wp\/2020\/11\/03\/structure-and-growth-mechanism-of-amorphous-carbon\/\"  class=\"title\">Structure and growth mechanism of amorphous carbon<\/a><span class=\"date\">November 3, 2020<\/span><span class=\"text\"><span style=\"max-height:2.8em\" class=\"line_limit\">Our latest work (of a long list) on amorphous carbon simulation, titled &#8220;Machine learning driven simulated deposition of carbon films: From low-density to diamondlike amorphous carbon&#8221; just appeared in Physical Review B (https:\/\/doi.org\/10.1103\/PhysRevB.102.174201, check also on arXiv if you don&#8217;t have an APS subscription). This paper is the product of a lot of work, spanning &hellip;<\/span><span style=\"margin-left:3px; max-height:2.8em\" class=\"line_limit\"> [...]<\/span><\/span><span class=\"custom_fields\">\n<!-- WPLP Unknown field: Custom_Fields -->\n<\/span><a href=\"https:\/\/miguelcaro.org\/wp\/2020\/11\/03\/structure-and-growth-mechanism-of-amorphous-carbon\/\"  class=\"read-more\">Read more...<\/a><\/div><\/div><div id=\"wplp_box_bottom_287_471\" class=\"wpcu-front-box bottom \" ><div class=\"wplp-box-item\"><\/div><\/div><\/div><\/div><div class=\"swiper-slide\" style=\"\"><div class=\"insideframe\"><div id=\"wplp_box_top_287_365\" class=\"wpcu-front-box top equalHeightImg\" ><div class=\"wplp-box-item\"><\/div><\/div><div id=\"wplp_box_left_287_365\" class=\"wpcu-front-box left wpcu-custom-position\" style=\"width: 30%\"><div class=\"wplp-box-item\"><a href=\"https:\/\/miguelcaro.org\/wp\/2020\/02\/07\/computational-discovery-of-new-piezoelectric-materials\/\"  class=\"thumbnail\"><span class=\"img_cropper\" style=\"margin-right:4px;margin-bottom:4px;max-width:100%;\"><img decoding=\"async\" src=\"https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2020\/02\/ScAlN_piezo.png\" style=\"aspect-ratio:4\/3;\" srcset=\"https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2020\/02\/ScAlN_piezo.png 1269w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2020\/02\/ScAlN_piezo-300x196.png 300w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2020\/02\/ScAlN_piezo-1024x669.png 1024w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2020\/02\/ScAlN_piezo-768x502.png 768w, https:\/\/miguelcaro.org\/wp\/wp-content\/uploads\/2020\/02\/ScAlN_piezo-780x510.png 780w\" alt=\"Computational discovery of new piezoelectric materials\" class=\"wplp_thumb\" \/><\/span><\/a><\/div><\/div><div id=\"wplp_box_right_287_365\" class=\"wpcu-front-box right wpcu-custom-position\" style=\"width: 70%\"><div class=\"wplp-box-item\"><a href=\"https:\/\/miguelcaro.org\/wp\/2020\/02\/07\/computational-discovery-of-new-piezoelectric-materials\/\"  class=\"title\">Computational discovery of new piezoelectric materials<\/a><span class=\"date\">February 7, 2020<\/span><span class=\"text\"><span style=\"max-height:2.8em\" class=\"line_limit\">The availability of new piezoelectric materials compatible with silicon chip integration for micro-electromechanical systems (MEMS) application is a highly attractive prospect. These new materials will help to bridge the gap between mechanical and electronic devices, making MEMS increasingly small and efficient. AlN is today&#8217;s industry&#8217;s standard and research is intensifying worldwide on AlN derivatives such as ScAlN. By alloying AlN with Sc, the crystal lattice is locally distorted due to the phase competition between the rock-salt ScN and wurtzite AlN structures, resulting in a progressive transition of AlN from wurtzite into a hexagonal-layered structure as the amount of Sc dopant atoms increases. This, in turn, induces an enhancement of the piezoelectric coefficients of ScAlN up to 50% Sc content (see figure).<\/span><span style=\"margin-left:3px; max-height:2.8em\" class=\"line_limit\"> [...]<\/span><\/span><span class=\"custom_fields\">\n<!-- WPLP Unknown field: Custom_Fields -->\n<\/span><a href=\"https:\/\/miguelcaro.org\/wp\/2020\/02\/07\/computational-discovery-of-new-piezoelectric-materials\/\"  class=\"read-more\">Read more...<\/a><\/div><\/div><div id=\"wplp_box_bottom_287_365\" class=\"wpcu-front-box bottom \" ><div class=\"wplp-box-item\"><\/div><\/div><\/div><\/div><\/div><div class=\"swiper-button-next\"><\/div><div class=\"swiper-button-prev\"><\/div><div class=\"swiper-pagination\"><\/div><\/div><\/div>\n","protected":false},"excerpt":{"rendered":"<p>Our current research focuses on development and application of machine learning methods to model interatomic interactions, including the development of many-body atomic descriptors. Topics include carbon-based nanostructures and nanomaterials, metal nanoparticles, catalysis and X-ray spectroscopy. This page is currently under construction. You can visit our Publication List for an up-to-date account of our published work. &hellip;<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-24","page","type-page","status-publish","hentry","entry entry-center"],"_links":{"self":[{"href":"https:\/\/miguelcaro.org\/wp\/wp-json\/wp\/v2\/pages\/24","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/miguelcaro.org\/wp\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/miguelcaro.org\/wp\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/miguelcaro.org\/wp\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/miguelcaro.org\/wp\/wp-json\/wp\/v2\/comments?post=24"}],"version-history":[{"count":3,"href":"https:\/\/miguelcaro.org\/wp\/wp-json\/wp\/v2\/pages\/24\/revisions"}],"predecessor-version":[{"id":363,"href":"https:\/\/miguelcaro.org\/wp\/wp-json\/wp\/v2\/pages\/24\/revisions\/363"}],"wp:attachment":[{"href":"https:\/\/miguelcaro.org\/wp\/wp-json\/wp\/v2\/media?parent=24"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}