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) | 11.620 | 13.232 | 13.981 | 105.78 | 90.63 | 112.72 | - | - | Download CIF |
| MACE | P-1 (2) | 11.550 | 13.046 | 13.604 | 105.93 | 90.33 | 112.24 | -1263.510 eV | 0.87% | Download CIF |
| MACE-OFF | P-1 (2) | 11.164 | 13.044 | 13.990 | 105.79 | 91.37 | 113.20 | -152568.383 kJ/mol | 1.02% | Download CIF |
| UMA Best | P-1 (2) | 11.609 | 13.222 | 13.972 | 105.74 | 90.68 | 112.73 | -1257.966 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.796 | 12.865 | 13.488 | 105.62 | 90.09 | 112.68 | -1263.545 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.139 | 13.124 | 13.994 | 106.50 | 91.67 | 113.08 | -152568.371 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.399 | 13.089 | 14.052 | 106.73 | 91.58 | 112.36 | -1257.931 eV | 0.79% | 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.