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Tips/Tricks for including Transition States in ICET?
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1
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325
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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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271
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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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286
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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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584
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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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332
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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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357
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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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415
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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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352
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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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439
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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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426
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June 7, 2023
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SQS structure from supercell
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8
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693
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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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577
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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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566
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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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497
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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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4530
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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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534
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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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524
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January 17, 2023
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How to get the best SQS possible for a given number of atoms
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1
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654
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December 9, 2022
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ModuleNotFoundError: No module named 'icet.core.cluster_counts'
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1
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449
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November 14, 2022
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How to relate chemical potential difference to Gibbs free energy with icet?
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3
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565
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November 12, 2022
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Find the lowest energy structure at a fixed concentration and a fixed supercell size
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6
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581
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October 13, 2022
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Learning curve plots
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1
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411
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August 5, 2022
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Composition-temperature phase diagrams using ICET?
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1
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671
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July 18, 2022
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Is there something wrong in structure.py of icet?
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1
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485
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July 5, 2022
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How to interpret ECI values?
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4
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702
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June 7, 2022
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Capturing high-energy clusters
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8
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699
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June 7, 2022
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ICET tutorials
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17
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2762
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March 11, 2022
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Chemical potential and relative chemical potential in grand canonical monte carlo
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8
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1354
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February 15, 2022
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SQS Generator Error "RuntimeWarning: divide by zero encountered in long_scalars" with specific vacancy concentrations
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1
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647
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February 15, 2022
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How to build a cubic supercell using icet
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10
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1750
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January 5, 2022
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