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 | P-1 (2) | 11.251 | 12.407 | 17.793 | 96.81 | 91.64 | 116.37 | - | - | Download CIF |
| MACE | P-1 (2) | 11.255 | 12.413 | 17.791 | 96.81 | 91.63 | 116.38 | -1514.517 eV | 0.02% | Download CIF |
| MACE-OFF | P-1 (2) | 11.161 | 12.323 | 17.276 | 95.92 | 92.02 | 116.55 | -122072.408 kJ/mol | 0.86% | Download CIF |
| UMA Best | P-1 (2) | 11.256 | 12.412 | 17.796 | 96.81 | 91.64 | 116.37 | -1511.800 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.208 | 12.513 | 17.634 | 95.85 | 92.04 | 115.99 | -1514.403 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.028 | 12.251 | 17.560 | 94.79 | 91.90 | 115.39 | -122072.146 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.132 | 12.382 | 18.028 | 95.18 | 92.57 | 115.53 | -1511.592 eV | 0.74% | 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.