OPTIMADE

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Additional requirements on formulas

25

In https://github.com/Materials-Consortia/optimade-python-tools/pull/986 I have proposed two additional requirements for formulas (`chemical_formula_reduced`, `chemical_formula_hill` and `chemical_formula_anonymous`) dictated by my personal "common sense": * Formulas MUST NOT be empty strings. If a formula...

merkys

New biomol fields

3

This is the third option on how to include biomolecular data within Optimade. This has been discussed in [issue 389](https://github.com/Materials-Consortia/OPTIMADE/issues/389). It introduces two new main fields: biomol_chains and biomol_residues. These...

d-beltran

New version JSON API (version 1.1)

2

I noticed that a new version of the [JSON API](https://jsonapi.org/format/) is out, version 1.1. Do we want to update the OPTIMADE specification to be compatible with this version ? I...

JPBergsma

Extending `structures` (bonds, atom charges, etc)

16

OPTIMADE specification v1.0.1 defines a structure as a set of sites, occupied by mixtures of atoms, with each atom described by its chemical type, mass and occupancy (proportion in the...

merkys

Adding the trajectories endpoint to OPTIMADE

6

During the OPTIMADE meeting in June 2021, we discussed in room 2 how the OPTIMADE standard could be expanded to allow the sharing of trajectory data. Based on the discussions...

JPBergsma

Add SMILES property

59

Do we want to allow the use of smiles string in the field chemical_formula_descriptive ? The SMILES notation for molecular formulas uses '#' and '$' to indicate triple and quadruple...

JPBergsma

SMILES property

8

In #368 SMILES property for structures was proposed. After some discussion the following consensus emerged: * [OpenSMILES](http://opensmiles.org/opensmiles.html) specification for SMILES is to be used * Type of this property is...

merkys

Insufficient space group descriptions

59

Insufficient space group descriptions

sauliusg

Distinguish experimental structures from theoretical

42

As suggested by @BobHanson, there should be standard means to distinguish between experimental and theoretical structures. This could be a property with boolean/enum values. I would suggest "MUST" level of...

merkys

Reaching out to other databases

32

#### from @ml-evs: Please add a comment with any new suggestions, but also feel free to edit this table | Database | Contacted | Positive response? | |:-------------|:--------------:|:-------------------------:| | [The...

rartino