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 | P212121 (19) | 3.668 | 10.177 | 17.203 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 3.714 | 10.178 | 17.258 | 90.00 | 90.00 | 90.00 | -473.199 eV | 0.27% | Download CIF |
| MACE-OFF | P212121 (19) | 3.616 | 9.884 | 17.227 | 90.00 | 90.00 | 90.00 | -59636.335 kJ/mol | 0.74% | Download CIF |
| UMA Best | P212121 (19) | 3.697 | 10.219 | 17.151 | 90.00 | 90.00 | 90.00 | -470.708 eV | 0.25% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.309 | 9.459 | 16.713 | 90.00 | 90.00 | 90.00 | -472.890 eV | 4.56% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.783 | 7.990 | 17.117 | 90.00 | 90.00 | 90.00 | -59636.273 kJ/mol | 8.73% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.105 | 7.991 | 17.085 | 90.00 | 90.00 | 90.00 | -469.946 eV | 10.23% | 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.