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) | 9.160 | 10.958 | 13.579 | 103.61 | 98.03 | 107.03 | - | - | Download CIF |
| MACE | P-1 (2) | 9.696 | 10.623 | 12.485 | 99.85 | 101.25 | 104.07 | -814.864 eV | 3.75% | Download CIF |
| MACE-OFF | P-1 (2) | 8.778 | 10.640 | 13.990 | 102.53 | 95.89 | 110.22 | -89083.424 kJ/mol | 2.28% | Download CIF |
| UMA Best | P-1 (2) | 9.141 | 10.931 | 13.668 | 103.89 | 97.40 | 107.37 | -810.730 eV | 0.30% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.903 | 10.594 | 12.327 | 99.61 | 100.97 | 106.32 | -814.814 eV | 4.15% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.832 | 10.885 | 12.794 | 99.59 | 98.73 | 115.34 | -89083.484 kJ/mol | 3.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.891 | 10.905 | 12.901 | 99.85 | 98.38 | 112.54 | -810.763 eV | 3.13% | 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.