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Hello,
I have generated a dataset to train DOPE, in Issac Sim, but there does not seems to exist a method to deal with symmetries, how can I change the model or edit the labels of the generated da…
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Dear Shankar,
When I calculate the energy of an isolated H2 molecule, I encounter the problem “Coulomb truncation embedding center is not invariant under symmetries.” for some reason. I don't know …
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The documentation describes the tools available to design objects but it doesn't provide an description of the steps one might use to go about creating a design with build123d. Here is a proposal for…
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Potentials should know about triaxial, axisymmetric, spherical symmetry.
This would enable, for example, calling spherical potential methods with a 1D array (and the symmetry machinery will know ho…
adrn updated
4 months ago
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The reconstruction algorithm is the bottleneck of the application. In order to decrease computation time we should utilize horizontal and/or vertical symmetries.
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We should consider to remove the parsing of symmetry that is currently implemented in the `OUTCAR` parser as that is a bit misleading. @atztogo I would like your view on this. Should we just remove ev…
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We could prune the search space by detecting symmetries. Especially likely to be of use in the first move. Might be worth re-computing for subsequent moves if cheap, but unlikely to find symmetries …
arr28 updated
9 years ago
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Dear Speculators,
I am still working on reducing the computation time in ma00aa and other subroutines. I see that the ma00aa thread has vanished, but not to worry: I am becoming quite adept at open…
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Mir ist gerade aufgefallen, dass die Zuweisung von gate typen zu gate ids leider alle möglichen Permutationen zuläßt. Schau die zum Beispiel die optimalen toy modelle an, es gibt 4 Lösungen:
```
g2 …
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This is a great library and I'm already using it lots. I would like to evaluate positions of a protein's atoms with the full expression of symmetry in the complete unit cell or entire crystal. I…
abahm updated
4 years ago