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) | 9.841 | 13.427 | 15.300 | 91.11 | 108.60 | 91.17 | - | - | Download CIF |
| MACE | P-1 (2) | 9.581 | 13.842 | 14.781 | 85.92 | 75.35 | 83.55 | -1179.505 eV | 5.79% | Download CIF |
| MACE-OFF | P-1 (2) | 9.727 | 13.168 | 14.945 | 85.39 | 71.52 | 88.20 | -167288.878 kJ/mol | 5.14% | Download CIF |
| UMA Best | P-1 (2) | 9.837 | 13.448 | 15.315 | 91.13 | 108.60 | 91.13 | -1179.545 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.580 | 13.888 | 14.754 | 85.94 | 74.93 | 83.80 | -1179.489 eV | 5.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.726 | 13.277 | 14.755 | 85.32 | 72.04 | 86.92 | -167288.998 kJ/mol | 5.29% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.712 | 13.144 | 14.889 | 91.85 | 107.16 | 90.29 | -1179.466 eV | 1.30% | 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.