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 | P-1 (2) | 6.429 | 9.098 | 14.164 | 93.35 | 90.03 | 99.01 | - | - | Download CIF |
| MACE | P-1 (2) | 6.540 | 8.522 | 13.809 | 95.62 | 92.12 | 96.55 | -531.760 eV | 2.39% | Download CIF |
| MACE-OFF Best | P-1 (2) | 6.378 | 9.074 | 13.875 | 93.60 | 90.20 | 98.66 | -67926.382 kJ/mol | 0.59% | Download CIF |
| UMA | P-1 (2) | 6.526 | 9.200 | 14.385 | 93.53 | 90.09 | 98.84 | -529.973 eV | 0.74% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.497 | 13.900 | 6.525 | 90.00 | 96.17 | 90.00 | -531.602 eV | 24.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.761 | 13.939 | 6.431 | 90.00 | 97.37 | 90.00 | -67926.248 kJ/mol | 25.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.015 | 14.706 | 6.583 | 90.00 | 98.58 | 90.00 | -529.854 eV | 27.83% | 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.