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) | 5.963 | 8.687 | 12.082 | 80.56 | 80.32 | 75.48 | - | - | Download CIF |
| MACE | P-1 (2) | 5.550 | 9.224 | 11.137 | 79.17 | 86.35 | 74.28 | -396.316 eV | 4.29% | Download CIF |
| MACE-OFF | P-1 (2) | 5.913 | 8.419 | 11.860 | 81.05 | 80.58 | 74.23 | -48792.368 kJ/mol | 1.15% | Download CIF |
| UMA Best | P-1 (2) | 5.967 | 8.691 | 12.094 | 80.55 | 80.36 | 75.48 | -393.822 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.508 | 9.347 | 11.091 | 80.01 | 86.76 | 73.15 | -396.304 eV | 4.77% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.000 | 8.093 | 12.162 | 83.10 | 78.18 | 72.88 | -48792.340 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.205 | 8.279 | 12.476 | 82.41 | 77.49 | 73.68 | -393.759 eV | 2.61% | 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.