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 | P1 (1) | 9.370 | 10.436 | 13.208 | 101.10 | 94.95 | 111.35 | - | - | Download CIF |
| MACE | P1 (1) | 9.463 | 10.085 | 13.138 | 101.35 | 92.88 | 110.96 | -776.655 eV | 1.07% | Download CIF |
| MACE-OFF | P1 (1) | 9.311 | 10.403 | 13.155 | 101.03 | 95.57 | 111.22 | -101622.244 kJ/mol | 0.30% | Download CIF |
| UMA Best | P1 (1) | 9.379 | 10.429 | 13.225 | 101.07 | 94.94 | 111.32 | -774.488 eV | 0.05% | Download CIF |
| GAFF+MACE | P1 (1) | 9.812 | 10.063 | 12.781 | 103.53 | 91.02 | 112.29 | -776.690 eV | 2.60% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 9.270 | 10.429 | 13.024 | 100.86 | 95.58 | 111.53 | -101622.203 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | P1 (1) | 9.515 | 10.376 | 13.195 | 101.05 | 93.63 | 111.72 | -774.387 eV | 0.53% | 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.