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Meteorite quest needs to be main quest
Also the quests suck?
Nori SilverrageToday at 5:08 PM
Yes, but I'm not seeing a controller quest
kekzdealer🐝Today at 5:08 PM
AE tab has super weird ques…
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I was running some test to generate 2D crystal,
However, the calculation did not progress for a long time, when I tied
5 atoms for layer group 16 (p 2/b11)
Looks like this layer group has only w…
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How do we represent chemical composition and chemical formulas in OPTIMaDe?
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Add a command line tool to analyse molecular organic crystals and average the NMR tensors of hydrogen atoms belonging to highly mobile groups.
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@scottfredericks
I used to be able to generate such crystals without any problem. However, it no longer works now.
```python
from pyxtal.molecular_crystal import molecular_crystal
#para = Latti…
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@scottfredericks
http://www.physics.unlv.edu/~qzhu/PyXtal/html/#d-molecular-crystals
```python
from pyxtal.crystal import random_crystal
my_crystal = molecular_crystal_2D(20, ['H2O'], [4], 2.0,…
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@scottfredericks , I suggest you start with the code which we had for atomic crystals.
1, copy structure.py to a new file (structure_molecule.py?)
2, for a given molecule (like H2O), we still rand…
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@qzhu2017
As discussed in person, I would like to create a tolerance matrix class for custom distance checking. This will allow users to use different inter-atomic distance tolerances, or check dist…
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@scottfredericks
try to execute the following code. It looks like there is a bug when the input molecule has C1 symmetry.
```python
from pyxtal.molecular_crystal import molecular_crystal
from ran…
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Instead of using the molecular libraries in ASE, we need to build a library for our own studies. I will start to collect such examples later.