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) | 10.506 | 6.356 | 8.594 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 9.931 | 6.417 | 8.583 | 90.00 | 90.00 | 90.00 | -362.278 eV | 1.09% | Download CIF |
| MACE-OFF | Pnma (62) | 9.873 | 6.230 | 8.730 | 90.00 | 90.00 | 90.00 | -51197.225 kJ/mol | 1.60% | Download CIF |
| UMA Best | Pnma (62) | 10.529 | 6.371 | 8.621 | 90.00 | 90.00 | 90.00 | -361.565 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.349 | 9.139 | 6.773 | 90.00 | 91.44 | 90.00 | -362.862 eV | 14.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.598 | 8.971 | 6.757 | 90.00 | 90.51 | 90.00 | -51197.208 kJ/mol | 13.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.542 | 9.656 | 6.801 | 90.00 | 92.68 | 90.00 | -361.251 eV | 15.49% | 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.