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) | 11.235 | 11.251 | 17.814 | 90.00 | 98.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.209 | 11.202 | 17.646 | 90.00 | 98.37 | 90.00 | -1431.534 eV | 0.32% | Download CIF |
| MACE-OFF | P21/c (14) | 11.214 | 10.870 | 17.733 | 90.00 | 98.29 | 90.00 | -164022.777 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 11.240 | 11.253 | 17.820 | 90.00 | 98.83 | 90.00 | -1429.871 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.782 | 11.315 | 17.771 | 90.00 | 92.86 | 90.00 | -1431.594 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.741 | 10.921 | 17.710 | 90.00 | 94.36 | 90.00 | -164023.024 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.801 | 11.475 | 17.609 | 90.00 | 90.87 | 90.00 | -1429.892 eV | 1.91% | 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.