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) | 7.989 | 8.879 | 10.762 | 79.33 | 76.75 | 70.99 | - | - | Download CIF |
| MACE | P-1 (2) | 7.641 | 8.561 | 11.081 | 78.56 | 73.75 | 73.14 | -456.969 eV | 2.37% | Download CIF |
| MACE-OFF | P-1 (2) | 7.687 | 8.811 | 10.624 | 81.51 | 76.65 | 71.20 | -61790.720 kJ/mol | 1.20% | Download CIF |
| UMA Best | P-1 (2) | 7.987 | 8.898 | 10.803 | 79.41 | 76.65 | 71.03 | -456.788 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.736 | 8.333 | 11.096 | 80.08 | 75.66 | 78.67 | -456.972 eV | 2.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.684 | 8.692 | 10.618 | 83.06 | 74.41 | 73.11 | -61790.706 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.368 | 8.287 | 11.913 | 87.15 | 75.63 | 77.23 | -456.584 eV | 5.60% | 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.