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I've recently worked with CP2K, and its optimizer is far from being stellar. AFAIU, they use fractional coordinates (XYZ projected onto lattice vectors) which is clearly suboptimal for crystals compos…
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I'd like to simulate molecular crystals which have a fairly small unit cell (0.7nm) with PME/LJPME. What is the best way to do that?
* Have the simulation contain just one unit cell but make the …
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Non-exhaustive starting list to test against current proposed API draft:
- [ ] Standard single crystal rotational collection
- [ ] Unattended collection strategies
- [ ] Multi-orientation collec…
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I saw that the COF-613.xlsx file in the CoRE-COFs_DT613-v6.0 folder marked whether each COF is 2D or 3D. I wonder how you can confirm whether it is 2D or 3D?
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I'm interested in calculating the RMSD between two molecular crystals with the PAC algorithm; however, as I understand the information of the forcefield is required. Otherwise, I get the following er…
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**Describe the bug**
Applied Energistics 2 cannot automatically craft recipes using any IC2 item which has power (e.g. lapotron crystals).
Unfortunately i have a suspicion that this is because of …
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### Describe the bug
When you do an automation that needs several processes, even if you have several molecular around the pattern, it doesn't send the items to the others to speed up the process, it…
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downwelling_shortwave_flux_in_sea_water_at_sea_ice_base : the guidance on standard names states that `at *surface*` should precede `in *medium*`. This is one of 4 standard names which uses a different…
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**Avogadro version: (please complete the following information from the About box):**
- Avogadrolibs: 1.99.0
- Qt: 5.15.10
**Desktop version: (please complete the following information):**
- …
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**Requested Feature**
Always looking for a stronger infill pattern with low density and consistency through all axes, I'm a big fan of Gyroids. But there might be a new contender: Quasicrystals!
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