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Same element in multiple sublattices
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7
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9
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January 24, 2025
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Some problems confused me when I learn ICET
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10
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257
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December 2, 2024
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Questions about convex hull constructions with ternary compounds
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1
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21
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November 23, 2024
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Questions about using CE in multicomponent ionic materials
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3
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22
|
November 14, 2024
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Use extensive or intensive/normalized properties?
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3
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257
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September 13, 2024
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Dealing with large unit cell
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2
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22
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September 10, 2024
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Condition Number is large but cutoff is minimal
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4
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32
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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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64
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June 28, 2024
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Can ICET get temperature-dependent ECI in Monte Carlo simulations?
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1
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161
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June 4, 2024
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Tips/Tricks for including Transition States in ICET?
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1
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257
|
February 22, 2024
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Saving an EnsembleOptimizer and using it for uncertainty prediction with new structures
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3
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225
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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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249
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December 2, 2023
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How to build an SQS structure
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1
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394
|
December 2, 2023
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How to construct a claterate structure without using enums
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3
|
273
|
November 24, 2023
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How to only expand the primitive structure in 2 dimensions?
|
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2
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320
|
November 1, 2023
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ModuleNotFoundError: No module named 'icet.fitting'
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4
|
352
|
August 29, 2023
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Converting/Understanding ECIs with vacancies
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1
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314
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June 28, 2023
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How to specify sites with "enumerate_strucutures"
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4
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383
|
June 12, 2023
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How to add vibrational contribution in the CE?
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3
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367
|
June 7, 2023
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SQS structure from supercell
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|
8
|
526
|
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
|
502
|
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
|
453
|
March 16, 2023
|
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Why does enumerate_structures stop working?
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6
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429
|
March 15, 2023
|
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ConvergenceWarning: Objective did not converge
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5
|
3804
|
March 8, 2023
|
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Error! Occupations of structure not compatible with the sublattice. How to fix this?
|
|
6
|
469
|
February 8, 2023
|
|
ICET Cluster Expansion: Large Error
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|
4
|
453
|
January 17, 2023
|
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How to get the best SQS possible for a given number of atoms
|
|
1
|
548
|
December 9, 2022
|
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ModuleNotFoundError: No module named 'icet.core.cluster_counts'
|
|
1
|
420
|
November 14, 2022
|
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How to relate chemical potential difference to Gibbs free energy with icet?
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3
|
508
|
November 12, 2022
|
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Find the lowest energy structure at a fixed concentration and a fixed supercell size
|
|
6
|
501
|
October 13, 2022
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