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ModuleNotFoundError: No module named 'icet.fitting'
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4
|
389
|
August 29, 2023
|
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Converting/Understanding ECIs with vacancies
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1
|
335
|
June 28, 2023
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How to specify sites with "enumerate_strucutures"
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4
|
414
|
June 12, 2023
|
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How to add vibrational contribution in the CE?
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3
|
397
|
June 7, 2023
|
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SQS structure from supercell
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8
|
630
|
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
|
536
|
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
|
534
|
March 16, 2023
|
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Why does enumerate_structures stop working?
|
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6
|
463
|
March 15, 2023
|
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ConvergenceWarning: Objective did not converge
|
|
5
|
4450
|
March 8, 2023
|
|
Error! Occupations of structure not compatible with the sublattice. How to fix this?
|
|
6
|
504
|
February 8, 2023
|
|
ICET Cluster Expansion: Large Error
|
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4
|
493
|
January 17, 2023
|
|
How to get the best SQS possible for a given number of atoms
|
|
1
|
628
|
December 9, 2022
|
|
ModuleNotFoundError: No module named 'icet.core.cluster_counts'
|
|
1
|
431
|
November 14, 2022
|
|
How to relate chemical potential difference to Gibbs free energy with icet?
|
|
3
|
541
|
November 12, 2022
|
|
Find the lowest energy structure at a fixed concentration and a fixed supercell size
|
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6
|
545
|
October 13, 2022
|
|
Learning curve plots
|
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1
|
403
|
August 5, 2022
|
|
Composition-temperature phase diagrams using ICET?
|
|
1
|
649
|
July 18, 2022
|
|
Is there something wrong in structure.py of icet?
|
|
1
|
467
|
July 5, 2022
|
|
How to interpret ECI values?
|
|
4
|
666
|
June 7, 2022
|
|
Capturing high-energy clusters
|
|
8
|
673
|
June 7, 2022
|
|
ICET tutorials
|
|
17
|
2640
|
March 11, 2022
|
|
Chemical potential and relative chemical potential in grand canonical monte carlo
|
|
8
|
1295
|
February 15, 2022
|
|
SQS Generator Error "RuntimeWarning: divide by zero encountered in long_scalars" with specific vacancy concentrations
|
|
1
|
636
|
February 15, 2022
|
|
How to build a cubic supercell using icet
|
|
10
|
1693
|
January 5, 2022
|
|
Canonical ensemble Monte Carlo simulation on phase separation of alloy systems
|
|
1
|
925
|
January 4, 2022
|
|
Cluster expansion for molecular crystals?
|
|
6
|
636
|
December 13, 2021
|
|
Application of cluster expansion
|
|
2
|
1234
|
December 13, 2021
|
|
Cluster expansion to find antiferromagnetic ground state
|
|
2
|
554
|
December 12, 2021
|
|
V2.0 released
|
|
3
|
537
|
December 1, 2021
|