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Additional changes to elastic_constants/MD #2

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b7d355b
Add plot wrt reference paper
prabhath-c Nov 12, 2025
0dfc235
Minor modifications
prabhath-c Nov 12, 2025
cdefcef
Convergence over number of atoms and MD steps
prabhath-c Nov 13, 2025
9342377
Add ADIS notebook, add testing for pressure moving average
prabhath-c Jan 15, 2026
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15 changes: 15 additions & 0 deletions hackathon/elastic_constants/MD/C11_data.txt
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Original file line number Diff line number Diff line change
@@ -0,0 +1,15 @@
2.8544243577545387 170.3201024327785
78.02093244529021 169.78233034571065
147.47859181731684 168.348271446863
220.74215033301618 166.73495518565943
277.8306374881066 164.58386683738797
355.8515699333968 162.43277848911654
454.80494766888677 158.3098591549296
538.5347288296862 154.90396927016647
601.3320647002854 151.85659411011525
671.7411988582303 148.27144686299619
734.5385347288297 145.22407170294497
823.9771646051381 140.7426376440461
890.5803996194102 137.15749039692702
955.2806850618458 132.49679897567222
998.0970504281638 129.62868117797697
15 changes: 15 additions & 0 deletions hackathon/elastic_constants/MD/C12_data.txt
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Original file line number Diff line number Diff line change
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1.9029495718363592 122.63764404609476
75.16650808753568 122.81690140845072
163.6536631779258 121.74135723431499
266.4129400570885 120.84507042253523
347.2882968601332 118.87323943661974
436.7269267364415 117.4391805377721
516.6508087535681 115.28809218950066
597.5261655566128 113.31626120358516
677.4500475737393 111.34443021766967
764.9857278782113 108.11779769526251
863.9391056137013 104.89116517285534
932.4452901998097 102.56081946222793
996.1941008563274 99.87195902688862
818.2683158896289 106.68373879641487
901.9980970504282 103.99487836107556
15 changes: 15 additions & 0 deletions hackathon/elastic_constants/MD/C44_data.txt
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0.9514747859181796 75.8514724711908
84.68125594671744 75.31370038412294
129.40057088487157 74.41741357234316
177.92578496669842 73.8796414852753
252.1408182683159 72.44558258642768
336.8220742150333 70.8322663252241
429.11512844909606 68.8604353393086
513.7963843958134 66.70934699103715
599.4291151284492 64.73751600512166
655.5661274976214 63.48271446862998
709.8001902949572 61.8693982074264
764.9857278782113 60.6145966709347
822.0742150333017 58.82202304737518
905.8039961941008 56.49167733674777
999.0485252140818 53.98207426376442
8 changes: 8 additions & 0 deletions hackathon/elastic_constants/MD/MD_05-11-25.ipynb
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Expand Up @@ -803,6 +803,14 @@
" return stress_diff, relaxed_dict, strained_dict"
]
},
{
"cell_type": "markdown",
"id": "20cfbe45",
"metadata": {},
"source": [
"Implement [Mean Measure value](https://github.com/pyiron/pyiron_atomistics/blob/c469a6ecbb787291dcc957f348cf74446fdc7ddc/pyiron_atomistics/lammps/control.py#L704) from pyiron_atomistics maybe?"
]
},
{
"cell_type": "code",
"execution_count": null,
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