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 | P-1 (2) | 6.630 | 7.385 | 20.960 | 84.02 | 81.78 | 84.95 | - | - | Download CIF |
| MACE | P-1 (2) | 6.528 | 7.078 | 20.744 | 83.91 | 81.82 | 83.22 | -658.660 eV | 1.29% | Download CIF |
| MACE-OFF | P-1 (2) | 6.484 | 7.256 | 20.624 | 84.20 | 81.61 | 84.63 | -73983.430 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 6.632 | 7.387 | 20.972 | 84.01 | 81.76 | 84.95 | -656.101 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.560 | 6.998 | 20.995 | 84.53 | 81.87 | 82.92 | -658.624 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.417 | 7.188 | 20.901 | 84.96 | 81.35 | 86.45 | -73983.382 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.526 | 7.299 | 21.168 | 84.56 | 81.33 | 87.36 | -656.069 eV | 0.93% | 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.