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) | 6.120 | 7.798 | 36.646 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.942 | 7.565 | 36.578 | 90.00 | 90.00 | 90.00 | -1156.421 eV | 1.02% | Download CIF |
| MACE-OFF | P212121 (19) | 5.874 | 7.470 | 36.411 | 90.00 | 90.00 | 90.00 | -132937.545 kJ/mol | 1.48% | Download CIF |
| UMA Best | P212121 (19) | 6.064 | 7.703 | 36.745 | 90.00 | 90.00 | 90.00 | -1152.663 eV | 0.40% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.776 | 7.673 | 36.634 | 90.00 | 90.00 | 90.00 | -1156.415 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.827 | 7.839 | 35.793 | 90.00 | 90.00 | 90.00 | -132937.398 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.002 | 7.943 | 36.244 | 90.00 | 90.00 | 90.00 | -1152.227 eV | 0.81% | 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.