How to add vibrational contribution in the CE?
|
|
2
|
21
|
June 7, 2023
|
SQS structure from supercell
|
|
8
|
63
|
May 24, 2023
|
What features are used to train the model? Do we need to add extra features?
|
|
6
|
144
|
March 31, 2023
|
How to judge whether the SQS supercell is valid (i.e. the simulation parameters are well-chosen)
|
|
3
|
65
|
March 16, 2023
|
Why does enumerate_structures stop working?
|
|
6
|
67
|
March 15, 2023
|
ConvergenceWarning: Objective did not converge
|
|
5
|
469
|
March 8, 2023
|
Error! Occupations of structure not compatible with the sublattice. How to fix this?
|
|
6
|
123
|
February 8, 2023
|
ICET Cluster Expansion: Large Error
|
|
4
|
115
|
January 17, 2023
|
How to get the best SQS possible for a given number of atoms
|
|
1
|
107
|
December 9, 2022
|
ModuleNotFoundError: No module named 'icet.core.cluster_counts'
|
|
1
|
115
|
November 14, 2022
|
How to relate chemical potential difference to Gibbs free energy with icet?
|
|
3
|
138
|
November 12, 2022
|
Find the lowest energy structure at a fixed concentration and a fixed supercell size
|
|
6
|
151
|
October 13, 2022
|
Learning curve plots
|
|
1
|
138
|
August 5, 2022
|
Composition-temperature phase diagrams using ICET?
|
|
1
|
222
|
July 18, 2022
|
Is there something wrong in structure.py of icet?
|
|
1
|
170
|
July 5, 2022
|
How to interpret ECI values?
|
|
4
|
198
|
June 7, 2022
|
Capturing high-energy clusters
|
|
8
|
279
|
June 7, 2022
|
ICET tutorials
|
|
17
|
1046
|
March 11, 2022
|
Chemical potential and relative chemical potential in grand canonical monte carlo
|
|
8
|
632
|
February 15, 2022
|
SQS Generator Error "RuntimeWarning: divide by zero encountered in long_scalars" with specific vacancy concentrations
|
|
1
|
291
|
February 15, 2022
|
How to build a cubic supercell using icet
|
|
10
|
937
|
January 5, 2022
|
Canonical ensemble Monte Carlo simulation on phase separation of alloy systems
|
|
1
|
457
|
January 4, 2022
|
Cluster expansion for molecular crystals?
|
|
6
|
372
|
December 13, 2021
|
Application of cluster expansion
|
|
2
|
538
|
December 13, 2021
|
Cluster expansion to find antiferromagnetic ground state
|
|
2
|
301
|
December 12, 2021
|
V2.0 released
|
|
3
|
304
|
December 1, 2021
|