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 | Pbca (61) | 10.667 | 12.598 | 21.482 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.300 | 12.421 | 23.999 | 90.00 | 90.00 | 90.00 | -1776.606 eV | 2.76% | Download CIF |
| MACE-OFF | Pbca (61) | 10.502 | 12.480 | 20.813 | 90.00 | 90.00 | 90.00 | -325510.583 kJ/mol | 0.93% | Download CIF |
| UMA Best | Pbca (61) | 10.686 | 12.730 | 21.596 | 90.00 | 90.00 | 90.00 | -1768.245 eV | 0.29% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.291 | 12.457 | 23.936 | 90.00 | 90.00 | 90.00 | -1776.642 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.485 | 12.586 | 20.734 | 90.00 | 90.00 | 90.00 | -325510.580 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.650 | 13.185 | 20.964 | 90.00 | 90.00 | 90.00 | -1767.772 eV | 1.20% | 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.