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) | 8.659 | 17.950 | 13.693 | 90.00 | 94.76 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.033 | 16.661 | 12.959 | 90.00 | 90.78 | 90.00 | -1352.795 eV | 3.18% | Download CIF |
| MACE-OFF | P21 (4) | 8.469 | 17.422 | 13.122 | 90.00 | 94.05 | 90.00 | -180087.696 kJ/mol | 1.62% | Download CIF |
| UMA Best | P21 (4) | 8.653 | 17.864 | 13.607 | 90.00 | 94.74 | 90.00 | -1348.308 eV | 0.20% | Download CIF |
| GAFF+MACE | P21 (4) | 8.662 | 16.882 | 13.444 | 90.00 | 96.05 | 90.00 | -1352.206 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.720 | 17.465 | 13.134 | 90.00 | 97.80 | 90.00 | -180087.412 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21 (4) | 8.761 | 17.815 | 13.366 | 90.00 | 97.77 | 90.00 | -1347.991 eV | 1.00% | 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.