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) | 18.693 | 9.942 | 14.998 | 90.00 | 122.34 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.478 | 9.621 | 14.856 | 90.00 | 122.61 | 90.00 | -1639.820 eV | 0.91% | Download CIF |
| MACE-OFF | C2/c (15) | 18.286 | 9.757 | 14.524 | 90.00 | 123.89 | 90.00 | -174721.715 kJ/mol | 1.34% | Download CIF |
| UMA Best | C2/c (15) | 18.632 | 9.828 | 14.867 | 90.00 | 122.65 | 90.00 | -1632.692 eV | 0.42% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.275 | 9.919 | 14.534 | 90.00 | 121.16 | 90.00 | -1639.898 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.166 | 9.828 | 14.250 | 90.00 | 123.04 | 90.00 | -174721.713 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.644 | 9.834 | 14.812 | 90.00 | 122.48 | 90.00 | -1632.648 eV | 0.45% | 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.