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) | 10.052 | 13.492 | 5.988 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 9.485 | 13.296 | 5.751 | 90.00 | 90.00 | 90.00 | -524.530 eV | 1.84% | Download CIF |
| MACE-OFF | Pnma (62) | 10.616 | 13.290 | 5.871 | 90.00 | 90.00 | 90.00 | -105812.706 kJ/mol | 1.51% | Download CIF |
| UMA Best | Pnma (62) | 10.164 | 13.691 | 6.100 | 90.00 | 90.00 | 90.00 | -519.025 eV | 0.74% | Download CIF |
| GAFF+MACE | Pnma (62) | 9.050 | 13.556 | 5.842 | 90.00 | 90.00 | 90.00 | -524.473 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | Pnma (62) | 10.587 | 13.246 | 5.901 | 90.00 | 90.00 | 90.00 | -105812.707 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | Pnma (62) | 9.529 | 13.900 | 6.304 | 90.00 | 90.00 | 90.00 | -518.977 eV | 2.25% | 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.