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Questions after reading ICET tutorial of 2024
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5
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11
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March 10, 2025
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Question About Cluster Expansion and Delithiated Structures
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1
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14
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February 28, 2025
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Mixing Energy Calculation
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4
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21
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February 27, 2025
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Some problems regarding isothermal-isobaric ensembles
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1
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12
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February 19, 2025
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Same element in multiple sublattices
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7
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21
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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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272
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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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26
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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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29
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November 14, 2024
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Use extensive or intensive/normalized properties?
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3
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260
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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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26
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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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36
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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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163
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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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261
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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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253
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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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420
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December 2, 2023
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How to construct a claterate structure without using enums
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3
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275
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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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321
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November 1, 2023
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ModuleNotFoundError: No module named 'icet.fitting'
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4
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355
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August 29, 2023
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Converting/Understanding ECIs with vacancies
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1
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316
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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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384
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June 12, 2023
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How to add vibrational contribution in the CE?
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3
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370
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June 7, 2023
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SQS structure from supercell
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8
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537
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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
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503
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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
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460
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March 16, 2023
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Why does enumerate_structures stop working?
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6
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430
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March 15, 2023
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ConvergenceWarning: Objective did not converge
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5
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3914
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March 8, 2023
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Error! Occupations of structure not compatible with the sublattice. How to fix this?
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6
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471
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February 8, 2023
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ICET Cluster Expansion: Large Error
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4
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455
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January 17, 2023
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