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) | 7.780 | 6.006 | 11.253 | 90.00 | 100.84 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.347 | 5.762 | 11.042 | 90.00 | 99.67 | 90.00 | -338.209 eV | 2.03% | Download CIF |
| MACE-OFF | P21 (4) | 7.511 | 5.837 | 11.096 | 90.00 | 105.43 | 90.00 | -40555.500 kJ/mol | 1.70% | Download CIF |
| UMA Best | P21 (4) | 7.786 | 6.011 | 11.264 | 90.00 | 100.85 | 90.00 | -336.553 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 7.290 | 5.776 | 11.112 | 90.00 | 101.26 | 90.00 | -338.186 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.517 | 5.818 | 11.244 | 90.00 | 107.77 | 90.00 | -40555.550 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21 (4) | 7.619 | 5.929 | 11.534 | 90.00 | 108.35 | 90.00 | -336.515 eV | 1.67% | 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.