EM Database v1.0: A benchmark informatics platform for data-driven discovery of energetic materials
Large-scale data demonstrates great significance for the discovery of novel energetic materials (EMs). However, the open-source databases of EMs are not readily available. In pursuit of high-performance EMs before synthetic attempts in the laboratory, the theoretically predicted properties and exper...
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| Format: | Article |
| Language: | English |
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KeAi Communications Co. Ltd.
2024-12-01
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| Series: | Energetic Materials Frontiers |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666647223000416 |
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| author | Xin Huang Wen Qian Jian Liu Jun-hong Zhou Chao-yang Zhang |
| author_facet | Xin Huang Wen Qian Jian Liu Jun-hong Zhou Chao-yang Zhang |
| author_sort | Xin Huang |
| collection | DOAJ |
| description | Large-scale data demonstrates great significance for the discovery of novel energetic materials (EMs). However, the open-source databases of EMs are not readily available. In pursuit of high-performance EMs before synthetic attempts in the laboratory, the theoretically predicted properties and experimental results that can be easily accessed are desired. Herein, a benchmark informatics platform of EMs, namely EM Database, has been developed for the purpose of data storage and sharing. EM Database v1.0 currently contains the properties of approximately 100000 unique compounds obtained through quantum chemistry (QC) calculations and the experimental results of about 10000 unique compounds extracted from literature. The QC data in the database were extracted via ground-state density functional calculations using the B3LYP/6-31G(d,p) method. These data include geometrical conformation, electronic structures, and predicted properties (i.e., crystal density, enthalpy of sublimation, molar heat of formation, detonation pressure, detonation velocity, detonation heat, and detonation volume) obtained using models of quantitative structure-property relationships. The experimental data were manually collected from literature and were then doubly curated by our project team members. These data include the physicochemical, thermal, combustion, detonation, spectra, and sensitivity properties. In this paper, we also discuss the techniques for constructing the EM Database and present the fundamental features of the database. The EM Database is expected to serve as an effective benchmark informatics platform for forthcoming research on EMs. |
| format | Article |
| id | doaj-art-19b7fb05f86e43b188c59d092630c53a |
| institution | Kabale University |
| issn | 2666-6472 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | KeAi Communications Co. Ltd. |
| record_format | Article |
| series | Energetic Materials Frontiers |
| spelling | doaj-art-19b7fb05f86e43b188c59d092630c53a2025-01-21T04:13:20ZengKeAi Communications Co. Ltd.Energetic Materials Frontiers2666-64722024-12-0154267273EM Database v1.0: A benchmark informatics platform for data-driven discovery of energetic materialsXin Huang0Wen Qian1Jian Liu2Jun-hong Zhou3Chao-yang Zhang4Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang, 621900, ChinaInstitute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang, 621900, ChinaInstitute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang, 621900, ChinaShanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, 200032, ChinaInstitute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang, 621900, China; Beijing Computational Science Research Center, Beijing, 100048, China; Corresponding author. Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang, 621900, China.Large-scale data demonstrates great significance for the discovery of novel energetic materials (EMs). However, the open-source databases of EMs are not readily available. In pursuit of high-performance EMs before synthetic attempts in the laboratory, the theoretically predicted properties and experimental results that can be easily accessed are desired. Herein, a benchmark informatics platform of EMs, namely EM Database, has been developed for the purpose of data storage and sharing. EM Database v1.0 currently contains the properties of approximately 100000 unique compounds obtained through quantum chemistry (QC) calculations and the experimental results of about 10000 unique compounds extracted from literature. The QC data in the database were extracted via ground-state density functional calculations using the B3LYP/6-31G(d,p) method. These data include geometrical conformation, electronic structures, and predicted properties (i.e., crystal density, enthalpy of sublimation, molar heat of formation, detonation pressure, detonation velocity, detonation heat, and detonation volume) obtained using models of quantitative structure-property relationships. The experimental data were manually collected from literature and were then doubly curated by our project team members. These data include the physicochemical, thermal, combustion, detonation, spectra, and sensitivity properties. In this paper, we also discuss the techniques for constructing the EM Database and present the fundamental features of the database. The EM Database is expected to serve as an effective benchmark informatics platform for forthcoming research on EMs.http://www.sciencedirect.com/science/article/pii/S2666647223000416Energetic compoundDatabaseInformatics platformQuantum chemistry calculationExperimental property |
| spellingShingle | Xin Huang Wen Qian Jian Liu Jun-hong Zhou Chao-yang Zhang EM Database v1.0: A benchmark informatics platform for data-driven discovery of energetic materials Energetic Materials Frontiers Energetic compound Database Informatics platform Quantum chemistry calculation Experimental property |
| title | EM Database v1.0: A benchmark informatics platform for data-driven discovery of energetic materials |
| title_full | EM Database v1.0: A benchmark informatics platform for data-driven discovery of energetic materials |
| title_fullStr | EM Database v1.0: A benchmark informatics platform for data-driven discovery of energetic materials |
| title_full_unstemmed | EM Database v1.0: A benchmark informatics platform for data-driven discovery of energetic materials |
| title_short | EM Database v1.0: A benchmark informatics platform for data-driven discovery of energetic materials |
| title_sort | em database v1 0 a benchmark informatics platform for data driven discovery of energetic materials |
| topic | Energetic compound Database Informatics platform Quantum chemistry calculation Experimental property |
| url | http://www.sciencedirect.com/science/article/pii/S2666647223000416 |
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