I am using pymatgen for my project and I need to know whether a compound is already there is the ICSD database… the tag “icsd_id” which is a supported property, has to provide the icsd id of the compound if there is any or just an empty bracket if there isn’t one… But it is showing “None” whcih does mean that the tag “icsd_id” is not working… Why is it so? Is there any modification in the property tag which can perform the above mentioned job? I am attaching a sample image for that. Please provide a clarification regarding this issue and help me resolve it…
Hi @Ramanuja_Srinivasan
Please use icsd_ids, as there can be multiple ICSD entries that match a single material. icsd_id without the s is deprecated.
Yeah, I used “icsd_ids” tag to get the compounds that match the structure… But I want to know whether a particular compound is in ICSD database or not… “icsd_ids” tag just gives us the most matching structures. But that does not mean that the compound I am interested in, is in ICSD database. So basically, i want to get the compound that is either experimentally achieved or theoretically characterized (which is basically similar to the experimental one & included in the ICSD database)
If the compound in MP has icsd_ids then it is in the ICSD and matches all of those ICSD entries. There is no “right” ICSD ID, which is why icsd_id was deprecated. If you want any more specific matching than that, you’ll need to access the ICSD data and determine for your purpose which matches the best. This is not possible for us, since it depends on what you intend to do and requires human intuition on why one ICSD might be a better match than another.