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 | P2/c (13) | 11.672 | 11.749 | 17.118 | 90.00 | 96.86 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 11.354 | 11.693 | 16.776 | 90.00 | 96.88 | 90.00 | -1554.364 eV | 0.87% | Download CIF |
| MACE-OFF | P2/c (13) | 11.360 | 11.557 | 16.716 | 90.00 | 97.10 | 90.00 | -184226.259 kJ/mol | 1.13% | Download CIF |
| UMA Best | P2/c (13) | 11.646 | 11.710 | 16.932 | 90.00 | 97.16 | 90.00 | -1544.125 eV | 0.30% | Download CIF |
| GAFF+MACE | P2/c (13) | 11.239 | 11.727 | 16.768 | 90.00 | 97.73 | 90.00 | -1554.294 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 11.299 | 11.567 | 16.707 | 90.00 | 97.89 | 90.00 | -184226.269 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P2/c (13) | 11.542 | 11.690 | 17.158 | 90.00 | 99.12 | 90.00 | -1543.993 eV | 0.52% | 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.