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) | 7.657 | 13.746 | 18.051 | 107.21 | 95.49 | 92.44 | - | - | Download CIF |
| MACE | P-1 (2) | 7.619 | 13.425 | 17.517 | 106.71 | 95.96 | 93.01 | -1187.740 eV | 1.11% | Download CIF |
| MACE-OFF | P-1 (2) | 7.298 | 13.483 | 17.765 | 105.94 | 96.91 | 92.65 | -129016.829 kJ/mol | 1.63% | Download CIF |
| UMA Best | P-1 (2) | 7.525 | 13.735 | 18.036 | 107.03 | 96.04 | 92.46 | -1183.786 eV | 0.38% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.633 | 13.357 | 17.525 | 106.75 | 96.20 | 92.85 | -1187.767 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.325 | 13.315 | 17.852 | 106.15 | 97.09 | 93.13 | -129016.806 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.573 | 13.563 | 18.037 | 107.16 | 96.18 | 92.83 | -1183.785 eV | 0.52% | 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.