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) | 9.050 | 13.307 | 14.632 | 80.14 | 73.92 | 87.50 | - | - | Download CIF |
| MACE | P-1 (2) | 8.872 | 13.148 | 14.489 | 79.23 | 75.31 | 86.19 | -1152.760 eV | 1.02% | Download CIF |
| MACE-OFF | P-1 (2) | 8.898 | 12.840 | 14.585 | 99.25 | 107.53 | 92.25 | -122579.426 kJ/mol | 6.24% | Download CIF |
| UMA Best | P-1 (2) | 9.027 | 13.299 | 14.640 | 80.17 | 73.87 | 87.49 | -1147.314 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.869 | 13.135 | 14.525 | 79.56 | 75.36 | 86.84 | -1152.733 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.914 | 12.781 | 14.615 | 79.74 | 72.33 | 88.95 | -122579.414 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.041 | 13.133 | 14.754 | 80.82 | 73.13 | 89.37 | -1147.177 eV | 0.68% | 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.