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) | 7.628 | 10.729 | 11.976 | 88.06 | 76.57 | 69.72 | - | - | Download CIF |
| MACE | P-1 (2) | 7.630 | 10.587 | 11.842 | 87.82 | 76.70 | 69.53 | -603.745 eV | 0.46% | Download CIF |
| MACE-OFF | P-1 (2) | 6.934 | 9.222 | 12.263 | 85.95 | 74.32 | 69.40 | -73808.877 kJ/mol | 4.69% | Download CIF |
| UMA Best | P-1 (2) | 7.623 | 10.721 | 11.968 | 88.12 | 76.58 | 69.71 | -602.164 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.594 | 10.412 | 11.781 | 82.64 | 76.32 | 68.88 | -603.732 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.595 | 10.446 | 11.542 | 78.70 | 72.28 | 71.72 | -74450.523 kJ/mol | 2.56% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.721 | 10.631 | 11.833 | 80.51 | 74.73 | 70.54 | -602.147 eV | 1.50% | 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.