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Condition Number is large but cutoff is minimal
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4
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17
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August 30, 2024
|
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Can't get auto completion working
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0
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62
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June 28, 2024
|
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Some problems confused me when I learn ICET
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6
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208
|
June 18, 2024
|
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Can ICET get temperature-dependent ECI in Monte Carlo simulations?
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1
|
149
|
June 4, 2024
|
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Tips/Tricks for including Transition States in ICET?
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1
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247
|
February 22, 2024
|
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Saving an EnsembleOptimizer and using it for uncertainty prediction with new structures
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3
|
222
|
December 14, 2023
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How do I relax a set of structures that are similar but have different sites, do I need to DFT for each of them?
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1
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240
|
December 2, 2023
|
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How to build an SQS structure
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1
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347
|
December 2, 2023
|
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How to construct a claterate structure without using enums
|
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3
|
261
|
November 24, 2023
|
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Use extensive or intensive/normalized properties?
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2
|
237
|
November 7, 2023
|
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How to only expand the primitive structure in 2 dimensions?
|
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2
|
316
|
November 1, 2023
|
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ModuleNotFoundError: No module named 'icet.fitting'
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4
|
345
|
August 29, 2023
|
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Converting/Understanding ECIs with vacancies
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1
|
304
|
June 28, 2023
|
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How to specify sites with "enumerate_strucutures"
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4
|
375
|
June 12, 2023
|
|
How to add vibrational contribution in the CE?
|
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3
|
361
|
June 7, 2023
|
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SQS structure from supercell
|
|
8
|
493
|
May 24, 2023
|
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What features are used to train the model? Do we need to add extra features?
|
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6
|
496
|
March 31, 2023
|
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How to judge whether the SQS supercell is valid (i.e. the simulation parameters are well-chosen)
|
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3
|
441
|
March 16, 2023
|
|
Why does enumerate_structures stop working?
|
|
6
|
421
|
March 15, 2023
|
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ConvergenceWarning: Objective did not converge
|
|
5
|
3267
|
March 8, 2023
|
|
Error! Occupations of structure not compatible with the sublattice. How to fix this?
|
|
6
|
461
|
February 8, 2023
|
|
ICET Cluster Expansion: Large Error
|
|
4
|
452
|
January 17, 2023
|
|
How to get the best SQS possible for a given number of atoms
|
|
1
|
522
|
December 9, 2022
|
|
ModuleNotFoundError: No module named 'icet.core.cluster_counts'
|
|
1
|
417
|
November 14, 2022
|
|
How to relate chemical potential difference to Gibbs free energy with icet?
|
|
3
|
502
|
November 12, 2022
|
|
Find the lowest energy structure at a fixed concentration and a fixed supercell size
|
|
6
|
488
|
October 13, 2022
|
|
Learning curve plots
|
|
1
|
387
|
August 5, 2022
|
|
Composition-temperature phase diagrams using ICET?
|
|
1
|
582
|
July 18, 2022
|
|
Is there something wrong in structure.py of icet?
|
|
1
|
430
|
July 5, 2022
|
|
How to interpret ECI values?
|
|
4
|
558
|
June 7, 2022
|