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 | P21/c (14) | 11.495 | 5.508 | 10.821 | 90.00 | 105.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.075 | 5.365 | 10.503 | 90.00 | 106.06 | 90.00 | -416.420 eV | 1.61% | Download CIF |
| MACE-OFF | P21/c (14) | 11.430 | 5.327 | 10.383 | 90.00 | 104.75 | 90.00 | -67161.825 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 11.663 | 5.589 | 11.055 | 90.00 | 105.06 | 90.00 | -412.678 eV | 0.86% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.325 | 5.371 | 10.489 | 90.00 | 108.32 | 90.00 | -416.261 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.610 | 5.307 | 10.431 | 90.00 | 107.62 | 90.00 | -67161.844 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.840 | 5.537 | 11.139 | 90.00 | 107.03 | 90.00 | -412.632 eV | 1.25% | 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.