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 | P21 (4) | 4.931 | 11.757 | 8.794 | 90.00 | 99.86 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.043 | 10.989 | 8.511 | 90.00 | 99.89 | 90.00 | -341.340 eV | 2.01% | Download CIF |
| MACE-OFF | P21 (4) | 4.966 | 11.536 | 8.454 | 90.00 | 99.95 | 90.00 | -48394.519 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21 (4) | 4.941 | 11.786 | 8.815 | 90.00 | 99.84 | 90.00 | -339.149 eV | 0.12% | Download CIF |
| GAFF+MACE | P21 (4) | 5.338 | 10.935 | 8.109 | 90.00 | 100.94 | 90.00 | -341.368 eV | 3.94% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.978 | 11.473 | 8.438 | 90.00 | 99.76 | 90.00 | -48394.522 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21 (4) | 4.887 | 11.567 | 9.312 | 90.00 | 98.71 | 90.00 | -339.071 eV | 1.51% | 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.