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) | 8.433 | 10.215 | 11.060 | 72.48 | 76.61 | 71.31 | - | - | Download CIF |
| MACE | P-1 (2) | 8.193 | 9.686 | 10.868 | 74.92 | 77.58 | 71.40 | -543.451 eV | 1.95% | Download CIF |
| MACE-OFF | P-1 (2) | 7.952 | 9.731 | 10.972 | 72.31 | 75.34 | 69.79 | -60293.167 kJ/mol | 2.15% | Download CIF |
| UMA Best | P-1 (2) | 8.277 | 10.015 | 10.995 | 72.63 | 76.51 | 71.18 | -542.052 eV | 0.76% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.330 | 9.554 | 10.631 | 76.10 | 78.34 | 71.49 | -543.454 eV | 2.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.003 | 9.684 | 10.951 | 72.16 | 75.74 | 69.48 | -60293.160 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.321 | 9.855 | 10.978 | 72.56 | 77.03 | 71.62 | -542.056 eV | 1.01% | 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.