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) | 6.813 | 8.646 | 14.644 | 75.45 | 78.56 | 89.10 | - | - | Download CIF |
| MACE | P-1 (2) | 6.455 | 8.476 | 14.601 | 76.53 | 80.26 | 89.99 | -558.623 eV | 1.59% | Download CIF |
| MACE-OFF | P-1 (2) | 6.684 | 8.282 | 13.943 | 79.23 | 77.28 | 89.04 | -64179.832 kJ/mol | 2.29% | Download CIF |
| UMA Best | P-1 (2) | 6.805 | 8.636 | 14.655 | 75.71 | 78.42 | 88.94 | -556.329 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.304 | 8.626 | 14.865 | 74.21 | 80.33 | 89.32 | -558.611 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.533 | 8.559 | 13.888 | 100.28 | 103.30 | 90.84 | -64179.797 kJ/mol | 6.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.421 | 8.981 | 14.416 | 102.67 | 100.97 | 92.32 | -556.302 eV | 6.76% | 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.