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) | 6.690 | 8.940 | 11.737 | 98.00 | 91.02 | 105.03 | - | - | Download CIF |
| MACE | P-1 (2) | 6.578 | 8.862 | 10.898 | 96.56 | 91.24 | 106.92 | -438.868 eV | 1.94% | Download CIF |
| MACE-OFF | P-1 (2) | 6.591 | 8.531 | 11.548 | 81.45 | 89.92 | 75.01 | -62947.772 kJ/mol | 5.69% | Download CIF |
| UMA Best | P-1 (2) | 6.696 | 8.945 | 11.741 | 97.98 | 91.05 | 105.01 | -434.451 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.435 | 9.199 | 10.802 | 91.45 | 100.54 | 110.16 | -439.216 eV | 4.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.471 | 8.800 | 11.315 | 94.19 | 94.48 | 106.21 | -62947.702 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.618 | 9.116 | 11.612 | 94.07 | 96.25 | 106.36 | -434.342 eV | 1.66% | 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.