All Questions
6 questions
5
votes
1
answer
242
views
How to query 2D materials on materials project?
I would like to use the materials project API to search materials with some properties but to restrict my search only to two-dimensional materials.
How to do it?
Web-pages for materials contain the '...
6
votes
1
answer
275
views
Which Python packages, APIs or online databases may be used for a Python script to find bond dissociation energy between two arbitrary atoms?
Let us say that I wish to create a function that may do the following:
>>> find_bond_energy(atom1="C", atom2="O", order=3)
1072 kJ/mol
...
- 161
9
votes
1
answer
1k
views
Functional group detection for group contribution methods
I would like to be able to parse a molecule into its functional groups, and, also, know the number of occurrences of each.
A similar question was asked on matter modelling specifically for xyz files. ...
- 4,416
12
votes
0
answers
175
views
What are good protocols for creating a database based on python? [closed]
I am aware of software tools such as atomate, but that is quite specific to crystals. There are other equally specific workflows - I think we all have our own...
What I am interested in is making my ...
- 1,040
6
votes
1
answer
282
views
Pycalphad "Failed while parsing" Yttrium from light alloys database
The code in question is just 2 lines used to import the "COST507 database for light alloys" (downloaded from the opencalphad homepage http://www.opencalphad.com/).
...
- 632
12
votes
1
answer
268
views
Interpret 2D and 3D data from a PubChem summary of organometallic molecule? Can I "flatten" it when showing on a surface?
I need to "build" an organometallic molecule in Blender/Python then represent it resting on a crystal surface.
I'm looking at a PubChem summary for Chloroaluminum phthalocyanine and I can ...
- 2,074