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) | 7.459 | 8.218 | 10.009 | 85.20 | 77.35 | 89.28 | - | - | Download CIF |
| MACE | P-1 (2) | 7.298 | 8.351 | 9.734 | 84.31 | 76.74 | 89.10 | -397.356 eV | 1.24% | Download CIF |
| MACE-OFF | P-1 (2) | 7.442 | 8.110 | 9.969 | 85.75 | 76.88 | 89.57 | -54834.406 kJ/mol | 0.44% | Download CIF |
| UMA Best | P-1 (2) | 7.468 | 8.227 | 10.024 | 85.31 | 77.29 | 89.32 | -396.143 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.867 | 8.729 | 9.743 | 97.87 | 97.92 | 100.52 | -397.428 eV | 6.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.376 | 7.947 | 10.135 | 94.92 | 102.65 | 92.67 | -54834.402 kJ/mol | 4.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.425 | 8.320 | 10.247 | 95.86 | 99.01 | 94.20 | -396.030 eV | 4.13% | 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.