Collaborative  open  databases:    tools  for  tomorrow’s  science  

Prof  Saulius  Gražulis  Biotechnologijos  Institutas  

Vilnius  Universitetas    

Thursday  Nov  13,  14:00,  Room  MXC  320      

Abstract:   Today's   science   is   increasingly   data-­‐driven:   the   available   amounts   of  reliable   data,   handled  with  modern   computing   techniques,   permit   us   to   ask  more  questions  about  Nature  and   to  get  more  answers   than  ever  before.   In   the   field  of  chemical   crystallography,   the   Crystallography   Open   Database   (COD)   is   one   of   the  largest  open  sources  of  high-­‐quality  crystallographic  data,  and  a  community  attempt  to   provide   a   comprehensive   open   access   database   of   small   organic  molecule   and  mineral   crystal   structures.   Recently,   an   impressive   development   of   theoretical  computational   methods   based   on   DFT   prompted   the   COD   team   to   launch   a  Theoretical  Crystallography  Open  Database  (TCOD).  Founded  on  the  same  principles  the   COD,   the   TCOD   attempts   to   provide   a   good   source   of   crystal   structures  computed   using   DFT   and   possibly   other   ab   initio  methods,   to   enable   overview   of  computational  results  and  to  make  comparison  with  and  verification  of  experimental  structures  easier.