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data: regenerate all 5 systems with MM3 angle gradient fix (2 newly significant) #10

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Merged
ericchansen merged 1 commit into from
May 28, 2026
Merged

data: regenerate all 5 systems with MM3 angle gradient fix (2 newly significant) #10

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6 changes: 3 additions & 3 deletions benchmarks/ch3f/convergence/ch3f_optimized.fld
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Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
C OPT OPT Generated
9 AUTO
1 C1 F1 3.0000 4.2052
1 C1 F1 3.0000 4.2074
1 C1 H1 0.9640 5.3243
2 F1 C1 H1 109.8505 0.2417
2 H1 C1 H2 104.6142 0.2956
2 F1 C1 H1 109.8571 0.2418
2 H1 C1 H2 104.5960 0.2956
-3
30 changes: 14 additions & 16 deletions benchmarks/ch3f/convergence/paper_metrics.json
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Original file line number Diff line number Diff line change
@@ -1,18 +1,16 @@
{
"provenance": {
"generator": "scripts/regenerate_convergence_results.py",
"timestamp_utc": "2026-05-26T22:46:05.442842+00:00",
"command_line": "scripts/regenerate_convergence_results.py --system ch3f --output-dir /home/eric/repos/q2mm-data/benchmarks --log-level INFO",
"timestamp_utc": "2026-05-28T06:49:30.263446+00:00",
"command_line": "scripts/regenerate_convergence_results.py --system ch3f --n-evals 5 --output-dir /tmp/q2mm-fix-test",
"q2mm": {
"git_sha": "85dc8c98957b7aee8ee29116da24a36c88817447",
"git_dirty": false
},
"q2mm_data": {
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"git_sha": "855c0868992e000e7afeb12aa5f1e1f4fd58c94c",
"git_dirty": true
},
"q2mm_data": {},
"ratio_tol": 0.15,
"maxiter": 500,
"n_evals": 5,
"skip_optimization": false,
"devices": {
"jax_devices": [
Expand All @@ -29,21 +27,21 @@
"seminario": {
"frequency": {
"n_refs": 9,
"r2": 0.9503878113616431,
"rmsd": 191.36849281696536,
"mae": 176.68442571266718
"r2": 0.950387811361643,
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"mae": 176.6844257126675
},
"_objective_score": 0.3295971003873329,
"_objective_score": 0.32959710038733253,
"_total_refs": 9
},
"optimized": {
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"r2": 0.9999174594677313,
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"_objective_score": 0.0005479908156895794,
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}
}
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51 changes: 29 additions & 22 deletions benchmarks/ch3f/convergence/validation_results.json
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Original file line number Diff line number Diff line change
@@ -1,18 +1,16 @@
{
"provenance": {
"generator": "scripts/regenerate_convergence_results.py",
"timestamp_utc": "2026-05-26T22:46:05.442842+00:00",
"command_line": "scripts/regenerate_convergence_results.py --system ch3f --output-dir /home/eric/repos/q2mm-data/benchmarks --log-level INFO",
"timestamp_utc": "2026-05-28T06:49:30.263446+00:00",
"command_line": "scripts/regenerate_convergence_results.py --system ch3f --n-evals 5 --output-dir /tmp/q2mm-fix-test",
"q2mm": {
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"git_dirty": true
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"devices": {
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Expand All @@ -29,33 +27,42 @@
"system": "ch3f",
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"message": "CONVERGENCE: NORM OF PROJECTED GRADIENT <= PGTOL",
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}
}
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