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) | 7.236 | 15.920 | 17.134 | 90.91 | 97.36 | 93.86 | - | - | Download CIF |
| MACE | P-1 (2) | 7.395 | 15.514 | 16.507 | 92.45 | 95.88 | 95.46 | -1303.239 eV | 1.83% | Download CIF |
| MACE-OFF | P-1 (2) | 7.001 | 15.799 | 16.539 | 91.01 | 96.67 | 93.40 | -149258.262 kJ/mol | 1.36% | Download CIF |
| UMA Best | P-1 (2) | 7.187 | 15.905 | 17.015 | 91.37 | 97.63 | 93.66 | -1298.030 eV | 0.33% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.573 | 15.376 | 16.325 | 93.63 | 99.39 | 96.41 | -1303.335 eV | 2.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.060 | 15.649 | 16.755 | 91.74 | 98.93 | 94.03 | -149258.213 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.249 | 15.745 | 17.007 | 92.13 | 99.61 | 94.63 | -1297.996 eV | 0.73% | 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.