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Add WiSE electrolyte benchmark (density, X-ray S(q), Li-O RDF) #445

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Add WiSE electrolyte benchmark (density, X-ray S(q), Li-O RDF) #445

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ef5aecc
Add WiSE electrolyte benchmark (density, X-ray S(q), Li-O RDF)
LucaBrugnoli Apr 3, 2026
8387cec
Consolidate WiSE benchmark per PR #445 review
Apr 26, 2026
ff0db5c
Use NPT_MTK and very_slow marker in WiSE MD reference
Apr 28, 2026
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301 changes: 301 additions & 0 deletions ml_peg/analysis/wise_electrolytes/data/saxs_maginn.txt
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Original file line number Diff line number Diff line change
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# 10.1021/acs.jpcb.1c02189
# q / A-1 S(q)
0.20849 -0.14530
0.27792 -0.13506
0.34735 -0.12067
0.41678 -0.10336
0.45728 -0.08727
0.49200 -0.06776
0.52671 -0.04801
0.55178 -0.02997
0.57493 -0.00949
0.59036 0.01014
0.61598 0.03412
0.64243 0.06049
0.65400 0.08160
0.66557 0.10150
0.67714 0.12052
0.68293 0.13778
0.69797 0.15855
0.70800 0.17996
0.72012 0.20988
0.73170 0.24081
0.74465 0.27042
0.75484 0.30330
0.73500 0.28700
0.76641 0.34761
0.76586 0.32650
0.77798 0.38731
0.77550 0.36819
0.79286 0.42909
0.78708 0.40842
0.80113 0.46380
0.78129 0.44792
0.81022 0.50741
0.81215 0.48840
0.82427 0.56746
0.82526 0.54096
0.81601 0.52692
0.83584 0.62473
0.83336 0.60080
0.81601 0.59129
0.84741 0.67948
0.84493 0.65675
0.82758 0.64688
0.85899 0.73424
0.85651 0.71161
0.83915 0.70247
0.87001 0.79805
0.86808 0.77562
0.86808 0.75989
0.87965 0.86242
0.88312 0.83911
0.87386 0.82146
0.89370 0.93738
0.89122 0.91350
0.88544 0.89753
0.88544 0.88241
0.90527 0.99757
0.89701 0.97555
0.89701 0.96141
0.91436 1.05943
0.90858 1.03504
0.90858 1.01993
0.92842 1.12024
0.92015 1.09454
0.92015 1.07991
0.93999 1.17479
0.93172 1.15208
0.92015 1.14135
0.95156 1.21659
0.94329 1.19840
0.96258 1.25522
0.95487 1.23790
0.97470 1.28555
0.98727 1.31134
1.01272 1.33234
1.05323 1.30934
1.04744 1.33153
1.06595 1.28501
1.07637 1.26497
1.08794 1.24156
1.10067 1.21596
1.11108 1.19365
1.12150 1.17119
1.13307 1.14808
1.14580 1.12380
1.15853 1.10039
1.17010 1.07815
1.18630 1.05913
1.19980 1.03724
1.23259 1.01286
1.27226 0.99067
1.34252 0.98092
1.41195 0.97409
1.46237 0.95577
1.49874 0.93595
1.51417 0.92045
1.53577 0.90319
1.54965 0.88446
1.57395 0.86291
1.59710 0.83755
1.62024 0.81219
1.64338 0.78586
1.66653 0.76026
1.69380 0.73737
1.71667 0.71637
1.75332 0.69589
1.79299 0.67865
1.86325 0.66980
1.93846 0.67614
1.99748 0.69413
2.04261 0.71832
2.07154 0.73685
2.09468 0.75441
2.12554 0.77245
2.14868 0.79293
2.17183 0.81439
2.19497 0.83584
2.21040 0.85462
2.23354 0.87558
2.26247 0.90216
2.27983 0.92593
2.30297 0.94776
2.33190 0.97567
2.35697 1.00091
2.37587 1.01876
2.39555 1.03748
2.42448 1.05796
2.46498 1.08027
2.52284 1.09893
2.59227 1.09722
2.64665 1.08137
2.68484 1.06363
2.72534 1.04480
2.76502 1.02682
2.79477 1.01056
2.82949 0.99506
2.86420 0.97750
2.89892 0.95995
2.93859 0.94156
2.96835 0.92630
3.00885 0.90893
3.05513 0.88918
3.10060 0.87154
3.15019 0.85357
3.19400 0.83804
3.25764 0.82126
3.29236 0.80890
3.34443 0.79342
3.40807 0.77854
3.47172 0.76148
3.54115 0.74636
3.61058 0.73295
3.68001 0.72198
3.74944 0.71491
3.81887 0.71076
3.88830 0.71101
3.95773 0.71539
4.02716 0.72612
4.09080 0.74051
4.14866 0.75709
4.19660 0.77541
4.23958 0.79547
4.27132 0.81512
4.30901 0.83455
4.34075 0.85491
4.37431 0.87607
4.40787 0.89792
4.43217 0.91752
4.46303 0.93459
4.48617 0.95214
4.50932 0.97019
4.53246 0.98921
4.55560 1.00822
4.57875 1.02724
4.60189 1.04724
4.62503 1.06698
4.64818 1.08747
4.66708 1.10595
4.69446 1.12623
4.71761 1.14476
4.74075 1.16305
4.76389 1.18231
4.78511 1.20279
4.80825 1.22298
4.83718 1.24193
4.86611 1.26180
4.90083 1.28374
4.93554 1.30447
4.97604 1.32440
5.02150 1.34407
5.08019 1.36420
5.14962 1.37444
5.21905 1.37225
5.28269 1.36225
5.34055 1.34558
5.38105 1.32586
5.42155 1.30788
5.45627 1.29057
5.49098 1.27301
5.52570 1.25546
5.56041 1.23717
5.59513 1.21742
5.62985 1.19694
5.66456 1.17719
5.69928 1.15671
5.73399 1.13647
5.76871 1.11721
5.80342 1.09795
5.83814 1.07991
5.87285 1.06235
5.90757 1.04650
5.94724 1.02975
5.99353 1.01199
6.06379 0.99359
6.13322 0.97799
6.20265 0.96604
6.27208 0.96043
6.34151 0.95726
6.41094 0.95775
6.48037 0.96043
6.54980 0.96507
6.61923 0.97043
6.68866 0.97458
6.75809 0.97897
6.82752 0.98140
6.89695 0.98287
6.96638 0.98213
7.03581 0.98067
7.10524 0.97823
7.17467 0.97531
7.24410 0.97238
7.31353 0.96872
7.38296 0.96580
7.45239 0.96287
7.52182 0.96043
7.59125 0.95775
7.66068 0.95629
7.73011 0.95434
7.79954 0.95288
7.86898 0.95214
7.93841 0.95117
8.00784 0.95214
8.07727 0.95263
8.14670 0.95385
8.21613 0.95653
8.28556 0.96019
8.35499 0.96458
8.42442 0.97019
8.49385 0.97604
8.56328 0.98238
8.63271 0.98896
8.70214 0.99530
8.77157 1.00262
8.84100 1.00944
8.91043 1.01603
8.97986 1.02432
9.04929 1.03261
9.11872 1.04163
9.18815 1.05162
9.25758 1.06284
9.32701 1.07527
9.39644 1.08747
9.46587 1.10088
9.53530 1.11404
9.60473 1.12745
9.67417 1.14038
9.74360 1.15305
9.81303 1.16329
9.88246 1.17158
9.95189 1.17646
10.02132 1.18061
10.09075 1.17987
10.16018 1.17670
10.22961 1.16890
10.29904 1.15744
10.36847 1.14184
10.43211 1.12584
10.48997 1.10917
10.54204 1.08887
10.60238 1.06946
10.65583 1.05065
10.70488 1.03288
10.76046 1.01389
10.81629 0.99652
10.87184 0.98043
10.92970 0.96346
10.99334 0.94776
11.06277 0.93240
11.13220 0.92069
11.20163 0.91265
11.27106 0.90557
11.34049 0.90314
11.40992 0.90289
11.47936 0.90411
11.54879 0.90704
11.61822 0.91167
11.68765 0.91703
11.75708 0.92362
11.82651 0.92996
11.89594 0.93678
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