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) | 8.253 | 10.479 | 14.724 | 90.68 | 97.66 | 108.07 | - | - | Download CIF |
| MACE | P-1 (2) | 7.829 | 10.320 | 14.481 | 87.51 | 83.52 | 70.91 | -768.775 eV | 6.43% | Download CIF |
| MACE-OFF | P-1 (2) | 8.078 | 10.030 | 14.522 | 89.93 | 83.45 | 73.92 | -96389.325 kJ/mol | 5.84% | Download CIF |
| UMA Best | P-1 (2) | 8.201 | 10.456 | 14.666 | 90.67 | 96.84 | 107.76 | -764.939 eV | 0.31% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.786 | 10.399 | 14.419 | 86.82 | 83.09 | 71.19 | -768.774 eV | 6.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.090 | 10.175 | 14.518 | 88.64 | 83.38 | 72.53 | -96389.253 kJ/mol | 5.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.209 | 10.405 | 14.665 | 88.24 | 82.97 | 71.57 | -764.916 eV | 5.24% | 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.