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) | 5.493 | 8.685 | 14.010 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.262 | 8.410 | 13.971 | 90.00 | 90.00 | 90.00 | -410.687 eV | 1.27% | Download CIF |
| MACE-OFF | P212121 (19) | 5.139 | 8.252 | 14.772 | 90.00 | 90.00 | 90.00 | -75226.417 kJ/mol | 2.81% | Download CIF |
| UMA Best | P212121 (19) | 5.570 | 8.719 | 14.207 | 90.00 | 90.00 | 90.00 | -411.400 eV | 0.54% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.990 | 8.506 | 14.682 | 90.00 | 90.00 | 90.00 | -410.693 eV | 2.67% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.175 | 8.426 | 17.598 | 90.00 | 90.00 | 90.00 | -75226.525 kJ/mol | 8.77% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.521 | 8.709 | 17.014 | 90.00 | 90.00 | 90.00 | -411.266 eV | 6.57% | 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.