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) | 8.624 | 10.522 | 10.648 | 65.64 | 71.71 | 85.02 | - | - | Download CIF |
| MACE | P-1 (2) | 8.367 | 10.238 | 10.692 | 64.99 | 68.30 | 82.21 | -555.488 eV | 1.65% | Download CIF |
| MACE-OFF | P-1 (2) | 8.491 | 10.216 | 10.493 | 65.37 | 71.63 | 85.06 | -57117.999 kJ/mol | 1.02% | Download CIF |
| UMA Best | P-1 (2) | 8.606 | 10.494 | 10.641 | 65.62 | 71.69 | 85.03 | -553.506 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.474 | 9.974 | 10.693 | 65.34 | 68.43 | 82.86 | -555.421 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.523 | 9.921 | 10.527 | 66.22 | 70.70 | 82.92 | -57117.975 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.590 | 10.036 | 10.652 | 66.25 | 70.41 | 83.06 | -553.455 eV | 1.20% | 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.