[{"_1":2,"_3":-5,"_4":-5},"loaderData",{"_5":6,"_7":8,"_9":10},"actionData","errors","root",{"_261":262},"routes/_layout",{"_11":181},"routes/entity.$type.$id",{"_11":12,"_13":14,"_15":16,"_17":18,"_19":20,"_21":22,"_23":24,"_25":26,"_27":28},"dehydratedState",{"_73":74,"_75":76},"type","paper","id","paper_W1975160033","section","technologies","entity",{"_15":16,"_29":30,"_31":-5,"_32":-5,"_33":-5,"_34":-5,"_35":36,"_37":38,"_39":-5,"_40":41,"_42":43,"_44":45,"_46":47,"_48":-5,"_49":50,"_51":30,"_52":53,"_54":55,"_56":57,"_58":59,"_60":61,"_62":-5,"_63":64,"_65":-5,"_66":67,"_68":30,"_69":-5},"canonical","https://www.hugmap.com/entity/paper/paper_W1975160033/technologies","siteBaseUrl","https://www.hugmap.com","sectionCount",1,"jsonLd","{\"@context\":\"https://schema.org\",\"@graph\":[{\"name\":\"COMPACK: a program for identifying crystal structure similarity using distances\",\"url\":\"https://www.hugmap.com/entity/paper/paper_W1975160033/technologies\",\"@type\":\"ScholarlyArticle\",\"headline\":\"COMPACK: a program for identifying crystal structure similarity using distances\",\"datePublished\":\"2005-01-19\",\"isPartOf\":{\"@type\":\"Periodical\",\"name\":\"Journal of Applied Crystallography\"}},{\"@type\":\"CollectionPage\",\"name\":\"COMPACK: a program for identifying crystal structure similarity using distances 相关技术\",\"description\":\"COMPACK: a program for identifying crystal structure similarity using distances 在 HugMap 中的相关技术，共 1 条，含结构化关联信息与详情链接。\",\"url\":\"https://www.hugmap.com/entity/paper/paper_W1975160033/technologies\",\"inLanguage\":\"zh-CN\"},{\"@type\":\"BreadcrumbList\",\"itemListElement\":[{\"@type\":\"ListItem\",\"position\":1,\"name\":\"首页\",\"item\":\"https://www.hugmap.com/\"},{\"@type\":\"ListItem\",\"position\":2,\"name\":\"论文\",\"item\":\"https://www.hugmap.com/search?type=paper\"},{\"@type\":\"ListItem\",\"position\":3,\"name\":\"COMPACK: a program for identifying crystal structure similarity using distances\",\"item\":\"https://www.hugmap.com/entity/paper/paper_W1975160033\"},{\"@type\":\"ListItem\",\"position\":4,\"name\":\"相关技术\",\"item\":\"https://www.hugmap.com/entity/paper/paper_W1975160033/technologies\"}]}]}","name","COMPACK: a program for identifying crystal structure similarity using distances","nameZh","aliases","description","descriptionZh","status","active","externalIds","{\"openalex\":\"W1975160033\",\"doi\":\"10.1107/s0021889804027074\"}","properties","source","openalex","createdAt","2026-05-19T23:49:20.42330999","updatedAt","2026-05-19T23:51:10.188895332","doi","10.1107/s0021889804027074","arxivId","openalexId","W1975160033","title","abstractText","A method is presented for comparing crystal structures to identify similarity in molecular packing environments. The relative position and orientation of molecules is captured using interatomic distances, which provide a representation of structure that avoids the use of space-group and cell information. The method can be used to determine whether two crystal structures are the same to within specified tolerances and can also provide a measure of similarity for structures that do not match exactly, but have structural features in common. Example applications are presented that include the identification of an experimentally observed crystal structure from a list of predicted structures and the process of clustering a list of predicted structures to remove duplicates. Examples are also presented to demonstrate partial matching. Such searches were performed to analyse the results of the third blind test for crystal structure prediction, to identify the frequency of occurrence of a characteristic layer and a characteristic hydrogen-bonded chain.","publishedDate","2005-01-19","publishedYear",2005,"venue","Journal of Applied Crystallography","citationCount",370,"authors","keywords",[70,71,72],"pdfUrl","topVenue",false,"displayName","displayDescription","Computational Drug Discovery Methods","Protein Structure and Dynamics","Enzyme Structure and Function","mutations",[],"queries",[77],{"_78":79,"_80":81,"_82":83,"_84":85},"dehydratedAt",1782302860906,"state",{"_87":88,"_89":26,"_90":79,"_91":-5,"_92":93,"_94":93,"_95":93,"_96":-5,"_97":-5,"_98":67,"_35":99,"_100":101},"queryKey",[86,19,14,16],"queryHash","[\"portal\",\"entity\",\"paper\",\"paper_W1975160033\"]","portal","data",{"_19":20,"_102":103,"_104":105,"_106":107,"_108":109,"_18":110,"_62":111},"dataUpdateCount","dataUpdatedAt","error","errorUpdateCount",0,"errorUpdatedAt","fetchFailureCount","fetchFailureReason","fetchMeta","isInvalidated","success","fetchStatus","idle","entityType","Paper","taxonomies",[148,149,150],"events",[],"articles",[],[133],[112,113],{"_15":128,"_29":129,"_31":-5,"_32":-5,"_33":-5,"_34":-5,"_35":36,"_37":130,"_39":-5,"_40":41,"_42":131,"_44":132,"_119":-5,"_51":-5,"_120":-5,"_121":-5,"_122":-5,"_60":-5,"_123":-5,"_124":-5,"_125":-5,"_126":-5,"_127":-5,"_68":129,"_69":-5},{"_15":114,"_29":115,"_31":-5,"_32":-5,"_33":-5,"_34":-5,"_35":36,"_37":116,"_39":-5,"_40":41,"_42":117,"_44":118,"_119":-5,"_51":-5,"_120":-5,"_121":-5,"_122":-5,"_60":-5,"_123":-5,"_124":-5,"_125":-5,"_126":-5,"_127":-5,"_68":115,"_69":-5},"person_A5030281367","James A. Chisholm","{\"openalex\":\"A5030281367\"}","2026-05-19T23:49:22.18503486","2026-05-19T23:51:10.201906593","orcid","affiliation","researchArea","paperCount","homepage","linkedin","twitter","github","hindex","person_A5041229337","S. Motherwell","{\"openalex\":\"A5041229337\"}","2026-05-19T23:49:23.183268771","2026-05-19T23:51:10.242437217",{"_15":134,"_29":70,"_31":-5,"_32":-5,"_33":-5,"_34":-5,"_35":36,"_37":135,"_39":-5,"_40":136,"_42":137,"_44":138,"_139":140,"_141":142,"_143":-5,"_144":145,"_146":-5,"_122":-5,"_147":-5,"_68":70,"_69":-5},"tech_oa_T10211","{\"taxonomy_id\":\"tax_rd_T10211\"}","openalex_topics","2026-05-17T09:00:02.300065984","2026-05-17T09:00:02.30006876","techType","algorithm","domain","Physical Sciences","proposedYear","maturityLevel","growing","wikipediaUrl","patentCount",{"_15":175,"_29":72,"_31":-5,"_32":-5,"_33":-5,"_34":-5,"_35":36,"_37":176,"_39":-5,"_40":41,"_42":177,"_44":178,"_155":156,"_157":-5,"_158":159,"_160":179,"_162":180,"_164":93,"_165":166,"_167":93,"_168":-5,"_68":72,"_69":-5},{"_15":169,"_29":71,"_31":-5,"_32":-5,"_33":-5,"_34":-5,"_35":36,"_37":170,"_39":-5,"_40":41,"_42":171,"_44":172,"_155":156,"_157":-5,"_158":159,"_160":173,"_162":174,"_164":93,"_165":166,"_167":93,"_168":-5,"_68":71,"_69":-5},{"_15":151,"_29":70,"_31":-5,"_32":-5,"_33":-5,"_34":-5,"_35":36,"_37":152,"_39":-5,"_40":41,"_42":153,"_44":154,"_155":156,"_157":-5,"_158":159,"_160":161,"_162":163,"_164":93,"_165":166,"_167":93,"_168":-5,"_68":70,"_69":-5},"tax_rd_T10211","{\"openalex_topic\":\"T10211\"}","2026-05-14T00:27:22.326170272","2026-05-23T12:39:51.272238225","taxonomyType","RESEARCH_DOMAIN","code","level",3,"parentId","tax_rd_1703","path","Physical Sciences/Computer Science/Computational Theory and Mathematics/Computational Drug Discovery Methods","sortOrder","isLeaf",true,"entityCount","children","tax_rd_T10044","{\"openalex_topic\":\"T10044\"}","2026-05-14T00:27:22.293632247","2026-05-23T12:19:57.371891705","tax_rd_1312","Life Sciences/Biochemistry, Genetics and Molecular Biology/Molecular Biology/Protein Structure and Dynamics","tax_rd_T11162","{\"openalex_topic\":\"T11162\"}","2026-05-14T00:27:22.258866868","2026-05-23T11:03:09.57644716","tax_rd_2505","Physical Sciences/Materials Science/Materials Chemistry/Enzyme Structure and Function",{"_73":182,"_75":183},[],[184],{"_78":185,"_80":186,"_82":187,"_84":188},1782302858853,{"_87":190,"_89":26,"_90":185,"_91":-5,"_92":93,"_94":93,"_95":93,"_96":-5,"_97":-5,"_98":67,"_35":99,"_100":101},[86,189],"[\"portal\",\"industries\"]","industries",[191,192,193,194,195,196,197,198,199,200,201,202],{"_15":254,"_29":255,"_31":-5,"_32":256,"_33":257,"_34":-5,"_35":36,"_37":-5,"_39":-5,"_40":206,"_42":-5,"_44":-5,"_155":207,"_157":-5,"_158":26,"_160":208,"_162":258,"_164":93,"_165":67,"_167":93,"_168":-5,"_68":255,"_69":257},{"_15":250,"_29":251,"_31":-5,"_32":-5,"_33":252,"_34":-5,"_35":36,"_37":-5,"_39":-5,"_40":206,"_42":-5,"_44":-5,"_155":207,"_157":-5,"_158":26,"_160":208,"_162":253,"_164":93,"_165":67,"_167":93,"_168":-5,"_68":251,"_69":252},{"_15":244,"_29":245,"_31":-5,"_32":246,"_33":247,"_34":-5,"_35":36,"_37":-5,"_39":-5,"_40":206,"_42":-5,"_44":-5,"_155":207,"_157":-5,"_158":26,"_160":208,"_162":248,"_164":93,"_165":67,"_167":93,"_168":-5,"_68":245,"_69":247},{"_15":240,"_29":241,"_31":-5,"_32":-5,"_33":242,"_34":-5,"_35":36,"_37":-5,"_39":-5,"_40":206,"_42":-5,"_44":-5,"_155":207,"_157":-5,"_158":26,"_160":208,"_162":243,"_164":93,"_165":67,"_167":93,"_168":-5,"_68":241,"_69":242},{"_15":236,"_29":237,"_31":-5,"_32":-5,"_33":238,"_34":-5,"_35":36,"_37":-5,"_39":-5,"_40":206,"_42":-5,"_44":-5,"_155":207,"_157":-5,"_158":26,"_160":208,"_162":239,"_164":93,"_165":67,"_167":93,"_168":-5,"_68":237,"_69":238},{"_15":230,"_29":231,"_31":-5,"_32":232,"_33":233,"_34":-5,"_35":36,"_37":-5,"_39":-5,"_40":206,"_42":-5,"_44":-5,"_155":207,"_157":-5,"_158":26,"_160":208,"_162":234,"_164":93,"_165":67,"_167":93,"_168":-5,"_68":231,"_69":233},{"_15":226,"_29":227,"_31":-5,"_32":-5,"_33":228,"_34":-5,"_35":36,"_37":-5,"_39":-5,"_40":206,"_42":-5,"_44":-5,"_155":207,"_157":-5,"_158":26,"_160":208,"_162":229,"_164":93,"_165":166,"_167":93,"_168":-5,"_68":227,"_69":228},{"_15":222,"_29":223,"_31":-5,"_32":-5,"_33":224,"_34":-5,"_35":36,"_37":-5,"_39":-5,"_40":206,"_42":-5,"_44":-5,"_155":207,"_157":-5,"_158":26,"_160":208,"_162":225,"_164":93,"_165":67,"_167":93,"_168":-5,"_68":223,"_69":224},{"_15":218,"_29":219,"_31":-5,"_32":-5,"_33":220,"_34":-5,"_35":36,"_37":-5,"_39":-5,"_40":206,"_42":-5,"_44":-5,"_155":207,"_157":-5,"_158":26,"_160":208,"_162":221,"_164":93,"_165":67,"_167":93,"_168":-5,"_68":219,"_69":220},{"_15":214,"_29":215,"_31":-5,"_32":-5,"_33":216,"_34":-5,"_35":36,"_37":-5,"_39":-5,"_40":206,"_42":-5,"_44":-5,"_155":207,"_157":-5,"_158":26,"_160":208,"_162":217,"_164":93,"_165":67,"_167":93,"_168":-5,"_68":215,"_69":216},{"_15":210,"_29":211,"_31":-5,"_32":-5,"_33":212,"_34":-5,"_35":36,"_37":-5,"_39":-5,"_40":206,"_42":-5,"_44":-5,"_155":207,"_157":-5,"_158":26,"_160":208,"_162":213,"_164":93,"_165":67,"_167":93,"_168":-5,"_68":211,"_69":212},{"_15":203,"_29":204,"_31":-5,"_32":-5,"_33":205,"_34":-5,"_35":36,"_37":-5,"_39":-5,"_40":206,"_42":-5,"_44":-5,"_155":207,"_157":-5,"_158":26,"_160":208,"_162":209,"_164":93,"_165":67,"_167":93,"_168":-5,"_68":204,"_69":205},"tax_ind_smartphone","智能手机","Smartphone","manual","INDUSTRY","tax_ind_root","科技行业/智能手机","tax_ind_robot","机器人","Robotics","科技行业/机器人","tax_ind_wearable","智能穿戴","Smart Wearables","科技行业/智能穿戴","tax_ind_energy","新能源与智能制造","New Energy & Smart Manufacturing","科技行业/新能源与智能制造","tax_ind_biotech","生物科技","Biotech","科技行业/生物科技","tax_ind_quantum","量子计算","Quantum Computing","科技行业/量子计算","tax_ind_blockchain","区块链",[235],"Blockchain","科技行业/区块链","Web3","tax_ind_enterprise","企业软件","Enterprise Software","科技行业/企业软件","tax_ind_security","网络安全","Cybersecurity","科技行业/网络安全","tax_ind_semi","半导体",[249],"Semiconductor","科技行业/半导体","芯片","tax_ind_cloud","云计算","Cloud Computing","科技行业/云计算","tax_ind_ai","人工智能",[259,260],"Artificial Intelligence","科技行业/人工智能","AI","AI 技术","env",{"_263":24},"SITE_BASE_URL"]

<i>COMPACK</i>: a program for identifying crystal structure similarity using distances 论文

<i>COMPACK</i>: a program for identifying crystal structure similarity using distances · 相关技术

相关技术