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Make sure that supercell_matrices of single-atom-displaced and rattled supercells are the same per default #258
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3022c3b
increase M3GNET RMSE tolereance because of fluctuations
QuantumChemist a01c5a6
prettify GAP parameters representation and remove GAP related things …
QuantumChemist f3d35a0
rearrange file entires to make it look better, added user-defined for…
QuantumChemist 1b7e6c0
fix unit test
QuantumChemist 3754c8c
fix unit test
QuantumChemist d76dc84
small format fix
QuantumChemist 4dc423e
fix unit test
QuantumChemist c02bfc3
removed a comment
QuantumChemist 1b95862
decrease default max_length for rattled supercells
QuantumChemist 8d0c3a8
Merge branch 'autoatml:main' into main
QuantumChemist 0337f46
reducing max_length default a bit
QuantumChemist e51db69
Merge branch 'main' of github.com:QuantumChemist/autoplex
QuantumChemist eacd697
added missing doctsring
QuantumChemist c89312c
set max_length to 20
QuantumChemist a508a53
set max_length to 20
QuantumChemist b8ae70c
add fallback to single-atom-dsipl- supercells
QuantumChemist 10ac1e5
minor changes in file format
QuantumChemist bc5ca78
supercell_matrix is only determined once by reduce_supercell_size_job
QuantumChemist cb4c995
filter out supercell_matrix key to prevent problems with mismacthing …
QuantumChemist 9f02c13
filter out supercell_matrix mpid key as mpids are not used here
QuantumChemist d60d9fc
adjust job number and remove print
QuantumChemist 75f2668
adjust defaults
QuantumChemist 6da2b0f
fix unit tests
QuantumChemist 14a9eb5
fix unit tests
QuantumChemist 776384d
putting the phonon GAP defaults to SI settings
QuantumChemist 6b3ceb2
fix unit test
QuantumChemist 125eec1
fix unit test
QuantumChemist a0f3d83
fix unit test
QuantumChemist f35ef28
added user info about supercell settings
QuantumChemist bbae8f5
Merge branch 'autoatml:main' into main
QuantumChemist bc7dec9
addressing Yb's comments
QuantumChemist 5b35adf
adjust unit test
QuantumChemist a84458d
fix unit test
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How is the default max length of 20 determined? Is this a commonly used value in the filed? If a lattice constant of a unit cell already exceeds 20, what would happen? Would the scale factor be set to 1?
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the length of 20 appears to cause the least problems for the run time and yields good supercells. If a lattice parameter of a unit cells exceeds this value, it won't be scaled and stay like it is. But for the phonon part, so large unit cells are not intended to be used (on a regular basis).
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For some large systems like MOFs, such situations are common, but since we can customize them, this shouldn't be an issue.