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 | P21/c (14) | 8.706 | 10.976 | 16.627 | 90.00 | 90.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.683 | 10.868 | 16.812 | 90.00 | 94.14 | 90.00 | -1074.968 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 8.589 | 11.033 | 16.029 | 90.00 | 90.01 | 90.00 | -122759.548 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 8.711 | 10.981 | 16.636 | 90.00 | 90.82 | 90.00 | -1070.288 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.624 | 10.833 | 17.084 | 90.00 | 92.05 | 90.00 | -1074.522 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.566 | 10.852 | 16.710 | 90.00 | 92.74 | 90.00 | -122759.202 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.649 | 10.903 | 16.889 | 90.00 | 92.73 | 90.00 | -1069.876 eV | 0.66% | 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.