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 (5) | 23.940 | 7.122 | 15.396 | 90.00 | 95.98 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 24.073 | 6.917 | 15.286 | 90.00 | 96.30 | 90.00 | -1831.184 eV | 0.72% | Download CIF |
| MACE-OFF | C2 (5) | 23.670 | 7.016 | 15.101 | 90.00 | 95.87 | 90.00 | -175728.820 kJ/mol | 0.76% | Download CIF |
| UMA Best | C2 (5) | 23.947 | 7.124 | 15.398 | 90.00 | 95.98 | 90.00 | -1824.772 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 24.106 | 6.907 | 15.257 | 90.00 | 95.97 | 90.00 | -1831.184 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 23.794 | 6.980 | 15.052 | 90.00 | 95.51 | 90.00 | -175728.815 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | C2 (5) | 24.275 | 7.059 | 15.310 | 90.00 | 95.58 | 90.00 | -1824.602 eV | 0.51% | 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.