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Dear, Shankar,
I know that vasp and jdftx use different pseudopotentials, especially the implicit solvation model required in the constant-potential calculation of jdftx. Therefore, there are sligh…
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### Plugin(s)
- [ ] Android Foreground Service
- [ ] Android Battery Optimization
- [ ] App Update
- [ ] Background Task
- [ ] Badge
- [ ] Bluetooth Low Energy
- [ ] Cloudinary
- [ ] Datetime Picker
…
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From an ORCA geometry optimization the first (initial) geometry is extracted, not the final geometry. The corresponding energy given is for the final geometry.
Tested with Openbabel 2.4.1 (64bit) and…
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When creating 3dSets (e.g., conformers, molecular dynamics, following an optimization or IRC) it is useful to retain multiple properties - particularly relative energies.
It's not clear the best wa…
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Take a look at example 7 here:
https://www.programcreek.com/python/example/110781/rdkit.Chem.AllChem.EmbedMolecule
Possibly an improvement to the SmilesWidget in aiidalab-widget-base.
But need a …
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AMD GPUs are seeing increased adoption. ROCm has nice compatibility layers with PyTorch, too. Plus, ROCm-SMI (apparently) has all the energy-related management APIs we need -- measuring power and ener…
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## Project Name:
* Quantum NEB algorithm for chemical reaction path optimization.
## Team Name:
* GC TEAM
## Which challenges would you like to submit your project for?
* Quantum comput…
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What exactly is the difference between different configuration? It seems that the final potential energy after optimization is different ? Any idea how we start with the initial ideal position ?
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### Description
I'm using the _Built-in Dynamic Optimization using Annotations function_ to optimize my modelica models with OpenModelica. Earlier I used JModelica to optimize my models with IPOPT.…
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Consumption optimization expected?
The total power consumption is reduced when CPU CLK to 16 MHz.
The power consumption for battery measurement is the short measurement cycle. The number of voltag…