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) | 8.650 | 8.745 | 10.766 | 74.45 | 77.26 | 85.56 | - | - | Download CIF |
| MACE | P-1 (2) | 8.626 | 8.760 | 10.734 | 74.33 | 77.33 | 85.41 | -528.627 eV | 0.16% | Download CIF |
| MACE-OFF | P-1 (2) | 8.451 | 8.688 | 10.437 | 73.52 | 77.29 | 85.52 | -56003.713 kJ/mol | 1.09% | Download CIF |
| UMA Best | P-1 (2) | 8.653 | 8.752 | 10.774 | 74.43 | 77.25 | 85.56 | -526.363 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.488 | 8.754 | 10.617 | 74.23 | 76.73 | 85.47 | -528.491 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.503 | 8.646 | 10.535 | 73.35 | 76.66 | 85.61 | -56003.660 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.696 | 8.696 | 10.730 | 76.55 | 74.10 | 85.93 | -526.317 eV | 0.76% | 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.