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 | Pc (7) | 8.613 | 18.837 | 9.691 | 90.00 | 105.63 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 8.602 | 18.339 | 9.264 | 90.00 | 106.69 | 90.00 | -963.132 eV | 1.30% | Download CIF |
| MACE-OFF | Pc (7) | 8.524 | 18.793 | 9.447 | 90.00 | 105.71 | 90.00 | -126578.315 kJ/mol | 0.64% | Download CIF |
| UMA Best | Pc (7) | 8.640 | 18.891 | 9.589 | 90.00 | 105.75 | 90.00 | -963.918 eV | 0.29% | Download CIF |
| GAFF+MACE | Pc (7) | 8.459 | 18.895 | 9.184 | 90.00 | 103.81 | 90.00 | -962.941 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 8.355 | 18.995 | 9.307 | 90.00 | 103.35 | 90.00 | -126578.286 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | Pc (7) | 8.491 | 19.156 | 9.425 | 90.00 | 103.48 | 90.00 | -963.820 eV | 1.18% | 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.