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) | 6.813 | 7.153 | 7.690 | 67.51 | 74.15 | 79.86 | - | - | Download CIF |
| MACE | P-1 (2) | 6.846 | 7.023 | 7.537 | 68.08 | 74.85 | 80.83 | -229.286 eV | 0.93% | Download CIF |
| MACE-OFF | P-1 (2) | 6.755 | 6.779 | 7.473 | 67.03 | 75.12 | 78.46 | -19880.028 kJ/mol | 1.75% | Download CIF |
| UMA Best | P-1 (2) | 6.823 | 7.157 | 7.690 | 67.52 | 74.24 | 79.84 | -228.338 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.130 | 7.164 | 7.326 | 67.51 | 79.88 | 69.42 | -229.096 eV | 3.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.864 | 7.025 | 7.142 | 69.89 | 79.61 | 69.21 | -19879.941 kJ/mol | 3.32% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.062 | 7.190 | 7.295 | 68.31 | 80.20 | 70.11 | -228.268 eV | 3.09% | 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.