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Fix formation energy #12

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Merged
nedtaylor merged 11 commits into from
Oct 7, 2024
Merged

Fix formation energy #12

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ee9ee5c
Add host energy modification
nedtaylor Sep 22, 2024
063915f
Fix host order
nedtaylor Sep 22, 2024
ddf912e
Use better setting of kbT
nedtaylor Sep 22, 2024
28f5208
Update example script
nedtaylor Sep 22, 2024
9a51b35
Add example hosts
nedtaylor Sep 22, 2024
c6bd0ce
Change formation energy weighting to pair-dependent
nedtaylor Sep 22, 2024
f7bf128
Fix weight renormalisation
nedtaylor Sep 26, 2024
417934f
Fix formatting
nedtaylor Sep 27, 2024
fbfa7fd
Add hull weighting option
nedtaylor Sep 27, 2024
f3b6991
Add hull distance method
nedtaylor Sep 27, 2024
ed7b1a9
Fix if statement
nedtaylor Sep 27, 2024
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408 changes: 408 additions & 0 deletions example/example_files/DC_MgO_hosts/POSCAR_10x10_5.4_separation
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408 changes: 408 additions & 0 deletions example/example_files/DC_MgO_hosts/POSCAR_10x10_6.0A_separation
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17 changes: 17 additions & 0 deletions example/example_files/DC_MgO_hosts/POSCAR_1x1_5.4A_separation
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48 changes: 48 additions & 0 deletions example/example_files/DC_MgO_hosts/POSCAR_1x5_orthorhombic_11.0A_separation
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24 changes: 24 additions & 0 deletions example/example_files/DC_MgO_hosts/POSCAR_2x2_5.4A_separation
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88 changes: 88 additions & 0 deletions example/example_files/DC_MgO_hosts/POSCAR_2x5_orthorhombic_11.0A_separation
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44 changes: 44 additions & 0 deletions example/example_files/DC_MgO_hosts/POSCAR_3x3_11.0A_separation
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44 changes: 44 additions & 0 deletions example/example_files/DC_MgO_hosts/POSCAR_3x3_5.4A_separation
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72 changes: 72 additions & 0 deletions example/example_files/DC_MgO_hosts/POSCAR_4x4_11.0A_separation
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