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) | 10.647 | 11.741 | 12.164 | 90.67 | 97.15 | 111.20 | - | - | Download CIF |
| MACE | P-1 (2) | 10.317 | 11.500 | 11.955 | 91.03 | 97.05 | 110.89 | -927.078 eV | 1.22% | Download CIF |
| MACE-OFF | P-1 (2) | 10.534 | 11.418 | 11.901 | 91.11 | 96.51 | 111.36 | -102984.026 kJ/mol | 1.11% | Download CIF |
| UMA Best | P-1 (2) | 10.650 | 11.743 | 12.168 | 90.68 | 97.14 | 111.20 | -923.744 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.197 | 11.681 | 11.742 | 92.33 | 95.50 | 110.12 | -927.071 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.383 | 11.600 | 11.744 | 92.38 | 94.72 | 110.33 | -102984.006 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.450 | 11.872 | 11.913 | 91.99 | 94.80 | 110.60 | -923.718 eV | 1.23% | 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.