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 | C2/c (15) | 24.491 | 3.753 | 23.428 | 90.00 | 116.98 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 24.099 | 3.738 | 23.021 | 90.00 | 116.65 | 90.00 | -1260.481 eV | 0.65% | Download CIF |
| MACE-OFF | C2/c (15) | 24.291 | 3.745 | 22.178 | 90.00 | 113.32 | 90.00 | -161651.540 kJ/mol | 1.40% | Download CIF |
| UMA Best | C2/c (15) | 24.508 | 3.756 | 23.439 | 90.00 | 116.95 | 90.00 | -1254.219 eV | 0.04% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.090 | 3.763 | 22.740 | 90.00 | 115.94 | 90.00 | -1260.492 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 24.306 | 3.763 | 22.073 | 90.00 | 113.31 | 90.00 | -161651.527 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.679 | 3.821 | 22.876 | 90.00 | 115.06 | 90.00 | -1254.073 eV | 1.00% | 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.