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 | Pnma (62) | 9.171 | 10.738 | 15.152 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 8.767 | 10.976 | 14.721 | 90.00 | 90.00 | 90.00 | -953.535 eV | 1.58% | Download CIF |
| MACE-OFF | Pnma (62) | 9.099 | 10.689 | 14.899 | 90.00 | 90.00 | 90.00 | -95925.270 kJ/mol | 0.49% | Download CIF |
| UMA Best | Pnma (62) | 9.175 | 10.746 | 15.158 | 90.00 | 90.00 | 90.00 | -949.459 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.065 | 8.532 | 18.339 | 90.00 | 126.82 | 90.00 | -953.710 eV | 13.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.706 | 8.893 | 18.324 | 90.00 | 125.69 | 90.00 | -95925.384 kJ/mol | 12.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.860 | 9.038 | 18.572 | 90.00 | 125.54 | 90.00 | -949.455 eV | 12.76% | 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.