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) | 10.557 | 14.404 | 15.817 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 10.366 | 13.715 | 16.331 | 90.00 | 90.00 | 90.00 | -1623.034 eV | 1.64% | Download CIF |
| MACE-OFF | Pnma (62) | 10.373 | 14.198 | 15.392 | 90.00 | 90.00 | 90.00 | -166330.152 kJ/mol | 0.98% | Download CIF |
| UMA Best | Pnma (62) | 10.558 | 14.409 | 15.821 | 90.00 | 90.00 | 90.00 | -1615.633 eV | 0.01% | Download CIF |
| GAFF+MACE | Pnma (62) | 10.571 | 13.812 | 15.861 | 90.00 | 90.00 | 90.00 | -1622.768 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.099 | 10.731 | 20.590 | 90.00 | 133.22 | 90.00 | -166329.878 kJ/mol | 18.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.144 | 10.755 | 21.046 | 90.00 | 132.23 | 90.00 | -1615.394 eV | 19.30% | 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.