HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P1 (1) | 10.048 | 12.614 | 17.393 | 72.15 | 75.12 | 79.31 | - | - | Download CIF |
| MACE | P1 (1) | 9.667 | 12.668 | 17.738 | 73.30 | 74.68 | 82.47 | -1385.013 eV | 1.47% | Download CIF |
| MACE-OFF | P1 (1) | 9.857 | 12.408 | 17.233 | 72.17 | 75.01 | 79.11 | -170693.841 kJ/mol | 0.77% | Download CIF |
| UMA Best | P1 (1) | 10.050 | 12.617 | 17.401 | 72.15 | 75.12 | 79.31 | -1379.871 eV | 0.02% | Download CIF |
| GAFF+MACE | P1 (1) | 4.780 | 12.493 | 17.098 | 103.75 | 92.25 | 96.50 | -1384.436 eV | 15.28% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 4.784 | 12.499 | 16.730 | 104.34 | 92.25 | 97.01 | -170693.569 kJ/mol | 15.72% | Download CIF |
| GAFF+UMA | P1 (1) | 4.904 | 12.644 | 16.939 | 104.31 | 91.62 | 98.71 | -1379.604 eV | 15.31% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.