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Harun Al Azies
Universitas Dian Nuswantoro
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Journal : METIK JURNAL

 1 
Deteksi Struktur Material Perovskit ABO3 Berbasis Machine Learning Rahman, Irfan Fauzia; Al Azies, Harun; Akrom, Muhamad
METIK JURNAL (AKREDITASI SINTA 3) Vol. 9 No. 1 (2025): METIK Jurnal
Publisher : LPPM Universitas Mulia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.47002/metik.v9i1.1036

Abstract

This study proposes a machine learning-based classification approach to identify perovskite and non-perovskite structures in ABO? compounds. Perovskites have garnered significant attention as a source of functional materials, including solar cells and catalysts. Yet, discovering new materials remains a considerable challenge in terms of efficiency and exploration speed. This research addresses this gap by offering a data-driven method that automatically classifies compound structures based on crystallographic and chemical descriptors. The dataset comprises various structural and chemical features, which are analyzed using descriptive statistics, boxplot visualization, and multivariate correlation to understand the data distribution and inter-feature relationships. Four machine learning algorithms, LightGBM, XGBoost, CatBoost, and K-Nearest Neighbors (KNN), were tested and evaluated based on accuracy, precision, recall, and F1 score. Results show that LightGBM achieved the best performance with 97% accuracy, a 98% F1 score, and a confusion matrix indicating minimal classification errors. Feature importance analysis identified the tolerance factor (t), the B to O atomic radii ratio, and the AO and BO bond lengths as the most influential features. These findings highlight that tree-based boosting models effectively capture complex structural patterns, and this approach can accelerate the discovery of new materials.
Co-Authors Achmad Wahid Kurniawan Achmad Wahid Kurniawan Adhitya Nugraha Agus Suharsono Akrom, Muhamad Alfa Trisnapradika, Gustina Alzami, Farrikh Ananda, Imanuel Khrisna Andrean, Muhammad Niko Anwar Efendi Nasution Aprilyani Nur Safitri Ardytha Luthfiarta Ariyanto, Noval Ayu Febriana Dwi Rositawati Ayu Pertiwi Ayu Pertiwi Bambang Widjanarko Otok Brilianti Rochmanto, Hani Brilianto, Rivaldo Mersis Budi, Setyo Chasanah, Annisa Himatul Dea Trishnanti Dea Trishnanti Devi Putri Isnarwaty Dewi Agustini Santoso Dikaputra, Ishak Bintang Elvira Mustikawati P.H Fahmi Amiq Fawwaz Atha Rohmatullah Firmansyah, Gustian Angga Fitriani, Fenny Gangga Anuraga Ganiswari, Syuhra Putri Go, Agnestia Agustine Djoenaidi Guruh Fajar Shidik Gustina Alfa Trisnapradika Hani Brilianti Rochmanto Hani Brilianti Rochmanto Herawati, Wise Herowati, Wise Hidayat, Novianto Hidayat, Novianto Nur Ifan Rizqa Irnanda, Muhammad Diva Ishak Bintang Dikaputra Isnarwaty, Devi Putri ISWAHYUDI ISWAHYUDI Junta Zeniarja Kharisma, Ni Made Kirei Maulana, Isa Iant Megantara, Rama Aria Moch Anjas Aprihartha Mohammad Arif Muhamad Akrom Muhammad Naufal Muhammad Naufal, Muhammad Muljono Muljono Noor Ageng Setiyanto, Noor Ageng Noval Ariyanto Novianto Hidayat Nugraini, Siti Hadiati Nugroho, Dandy Prasetyo Nur Safitri, Aprilyani Prabowo, Wahyu Aji Eko Pratama, Ananta Surya Pravesti, Cindy Asli Pulung Nurtantio Andono Purhadi Purhadi Putra, Permana Langgeng Wicaksono Ellwid Rahman, Irfan Fauzia Rahmawati Erma Standsyah Ramadhan Rakhmat Sani Riadi, Muhammad Fatah Abiyyu Ricardus Anggi Pramunendar Rohmatullah, Fawwaz Atha Ruri Suko Basuki Safitri, Aprilyani Nur Sari Ayu Wulandari Setyo Budi Shafwah, Shifatush Sofiani, Hilda Ayu Sri Winarno Sri Winarno Sudibyo, Usman Supriadi Rustad Trishnanti, Dea Trisnapradika, Gustina Alfa Umam, Taufiqul Usman Sudibyo Vivi Mentari Dewi Wahyu Wisnu Wardana Wise Herawati Wise Herowati Zahro, Azzula Cerliana Zain, Affa Fahmi Zami, Farrikh Al