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 | C2/c (15) | 31.742 | 13.289 | 15.993 | 90.00 | 117.29 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 31.815 | 13.164 | 16.611 | 90.00 | 118.77 | 90.00 | -4091.666 eV | 0.98% | Download CIF |
| MACE-OFF | C2/c (15) | 31.627 | 13.274 | 15.184 | 90.00 | 114.83 | 90.00 | -511861.592 kJ/mol | 1.15% | Download CIF |
| UMA Best | C2/c (15) | 31.745 | 13.291 | 15.994 | 90.00 | 117.29 | 90.00 | -4083.423 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 31.977 | 13.193 | 16.219 | 90.00 | 117.24 | 90.00 | -4091.656 eV | 0.48% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 31.918 | 13.227 | 15.141 | 90.00 | 115.10 | 90.00 | -511860.808 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | C2/c (15) | 31.778 | 13.318 | 16.030 | 90.00 | 116.77 | 90.00 | -4082.337 eV | 0.14% | 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.