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) | 7.901 | 8.744 | 16.110 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.438 | 8.784 | 15.529 | 90.00 | 90.00 | 90.00 | -760.685 eV | 1.65% | Download CIF |
| MACE-OFF | P212121 (19) | 7.384 | 8.461 | 16.133 | 90.00 | 90.00 | 90.00 | -89389.049 kJ/mol | 1.65% | Download CIF |
| UMA Best | P212121 (19) | 7.902 | 8.750 | 16.121 | 90.00 | 90.00 | 90.00 | -758.746 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.341 | 8.904 | 15.450 | 90.00 | 90.00 | 90.00 | -760.701 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.398 | 8.265 | 16.531 | 90.00 | 90.00 | 90.00 | -89389.047 kJ/mol | 2.41% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.725 | 8.420 | 16.635 | 90.00 | 90.00 | 90.00 | -758.650 eV | 1.53% | 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.