Tips/Tricks for including Transition States in ICET?
|
|
1
|
102
|
February 22, 2024
|
Saving an EnsembleOptimizer and using it for uncertainty prediction with new structures
|
|
3
|
101
|
December 14, 2023
|
How do I relax a set of structures that are similar but have different sites, do I need to DFT for each of them?
|
|
1
|
101
|
December 2, 2023
|
How to build an SQS structure
|
|
1
|
157
|
December 2, 2023
|
How to construct a claterate structure without using enums
|
|
3
|
133
|
November 24, 2023
|
Use extensive or intensive/normalized properties?
|
|
2
|
115
|
November 7, 2023
|
How to only expand the primitive structure in 2 dimensions?
|
|
2
|
167
|
November 1, 2023
|
ModuleNotFoundError: No module named 'icet.fitting'
|
|
4
|
213
|
August 29, 2023
|
Converting/Understanding ECIs with vacancies
|
|
1
|
183
|
June 28, 2023
|
How to specify sites with "enumerate_strucutures"
|
|
4
|
238
|
June 12, 2023
|
How to add vibrational contribution in the CE?
|
|
3
|
236
|
June 7, 2023
|
SQS structure from supercell
|
|
8
|
325
|
May 24, 2023
|
What features are used to train the model? Do we need to add extra features?
|
|
6
|
365
|
March 31, 2023
|
How to judge whether the SQS supercell is valid (i.e. the simulation parameters are well-chosen)
|
|
3
|
307
|
March 16, 2023
|
Why does enumerate_structures stop working?
|
|
6
|
308
|
March 15, 2023
|
ConvergenceWarning: Objective did not converge
|
|
5
|
2400
|
March 8, 2023
|
Error! Occupations of structure not compatible with the sublattice. How to fix this?
|
|
6
|
308
|
February 8, 2023
|
ICET Cluster Expansion: Large Error
|
|
4
|
321
|
January 17, 2023
|
How to get the best SQS possible for a given number of atoms
|
|
1
|
360
|
December 9, 2022
|
ModuleNotFoundError: No module named 'icet.core.cluster_counts'
|
|
1
|
294
|
November 14, 2022
|
How to relate chemical potential difference to Gibbs free energy with icet?
|
|
3
|
366
|
November 12, 2022
|
Find the lowest energy structure at a fixed concentration and a fixed supercell size
|
|
6
|
356
|
October 13, 2022
|
Learning curve plots
|
|
1
|
278
|
August 5, 2022
|
Composition-temperature phase diagrams using ICET?
|
|
1
|
413
|
July 18, 2022
|
Is there something wrong in structure.py of icet?
|
|
1
|
322
|
July 5, 2022
|
How to interpret ECI values?
|
|
4
|
428
|
June 7, 2022
|
Capturing high-energy clusters
|
|
8
|
482
|
June 7, 2022
|
ICET tutorials
|
|
17
|
1970
|
March 11, 2022
|
Chemical potential and relative chemical potential in grand canonical monte carlo
|
|
8
|
1014
|
February 15, 2022
|
SQS Generator Error "RuntimeWarning: divide by zero encountered in long_scalars" with specific vacancy concentrations
|
|
1
|
503
|
February 15, 2022
|