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) | 10.894 | 13.187 | 13.784 | 95.46 | 98.89 | 96.07 | - | - | Download CIF |
| MACE | P-1 (2) | 11.020 | 12.610 | 13.617 | 97.61 | 99.55 | 94.18 | -1276.142 eV | 1.56% | Download CIF |
| MACE-OFF | P-1 (2) | 10.684 | 13.036 | 13.564 | 95.43 | 98.78 | 96.44 | -131554.214 kJ/mol | 0.82% | Download CIF |
| UMA Best | P-1 (2) | 10.897 | 13.192 | 13.789 | 95.46 | 98.89 | 96.07 | -1271.538 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.044 | 12.611 | 13.592 | 97.55 | 99.33 | 94.37 | -1276.141 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.666 | 13.071 | 13.529 | 94.47 | 98.08 | 96.97 | -131554.216 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.849 | 13.169 | 13.773 | 94.59 | 98.12 | 96.42 | -1271.532 eV | 0.29% | 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.