[TCOD] What structures do we accept to TCOD?

[Saulius Gražulis]

Hi,

On 2014-07-25 06:51, Linas Vilciauskas wrote:
> But would it not becoming, reaction and not crystallographic database?
> Having a phonon spectrum, even if there are imaginary modes is probably
> very useful, some materials only become stable due to anharmonicity,

You are right. Actually, we have discussed the issue with Peter 
Murray-Rust, and he has dispelled some of my misunderstandings about the 
breadth of the quantum chemistry uses.

It seems that it makes sense that we focus on the QM optimisations (most 
will be DFT I suppose) of *crystalline* materials. After all, TCOD is a 
crystallography database, isn't it? :)

As a person affiliated with molecular biology and drug design, I would 
be of course also interested in comparing crystal structures with 
gas-phase (or I would rather say in vacuo) QM optimised structures; but 
these, as Peter has told me, are much more diverse and thus more 
difficult to manage in a coherent database. So we can postpone their 
addition; in any case, we'll have to flag them carefully and probably 
keep separately (different ID range or namespace?).

These are just ideas, I regard this as the idea generation stage where 
the community expectations and our capabilities will become clear so 
that we can put them down as a set of principles to guide us. Please 
feel free to contribute and contradict :)

Regards,
Saulius

-- 
Saulius Gražulis

Biotechnologijos institutas
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