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) | 9.341 | 9.642 | 10.123 | 110.46 | 93.00 | 90.96 | - | - | Download CIF |
| MACE | P-1 (2) | 9.006 | 9.505 | 9.777 | 110.85 | 93.27 | 94.01 | -574.157 eV | 1.75% | Download CIF |
| MACE-OFF | P-1 (2) | 8.595 | 9.361 | 10.085 | 94.19 | 108.91 | 91.98 | -63383.301 kJ/mol | 4.95% | Download CIF |
| UMA Best | P-1 (2) | 9.403 | 9.533 | 10.115 | 110.16 | 93.67 | 90.79 | -571.820 eV | 0.42% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.006 | 9.715 | 9.756 | 111.38 | 95.23 | 93.24 | -574.173 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.627 | 9.293 | 10.125 | 93.94 | 109.71 | 91.53 | -63383.324 kJ/mol | 5.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.345 | 9.388 | 10.174 | 93.08 | 110.59 | 92.55 | -572.093 eV | 3.92% | 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.