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) | 9.295 | 6.814 | 9.509 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 9.270 | 6.475 | 9.369 | 90.00 | 90.00 | 90.00 | -368.422 eV | 1.12% | Download CIF |
| MACE-OFF | Pnma (62) | 9.713 | 6.374 | 9.636 | 90.00 | 90.00 | 90.00 | -63420.037 kJ/mol | 2.05% | Download CIF |
| UMA Best | Pnma (62) | 9.442 | 6.830 | 9.608 | 90.00 | 90.00 | 90.00 | -367.519 eV | 0.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.184 | 8.064 | 11.748 | 90.00 | 126.17 | 90.00 | -368.322 eV | 14.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.446 | 9.617 | 11.500 | 90.00 | 123.57 | 90.00 | -63420.030 kJ/mol | 18.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.984 | 9.213 | 11.845 | 90.00 | 126.10 | 90.00 | -367.463 eV | 17.45% | 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.