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) | 7.983 | 8.866 | 12.280 | 69.01 | 86.34 | 88.83 | - | - | Download CIF |
| MACE | P-1 (2) | 7.826 | 8.833 | 11.879 | 110.93 | 92.92 | 91.88 | -524.337 eV | 5.71% | Download CIF |
| MACE-OFF | P-1 (2) | 7.820 | 8.672 | 11.955 | 70.11 | 84.14 | 85.65 | -66073.836 kJ/mol | 1.75% | Download CIF |
| UMA Best | P-1 (2) | 7.987 | 8.869 | 12.288 | 69.04 | 86.30 | 88.81 | -523.457 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.821 | 9.086 | 11.636 | 112.00 | 94.22 | 90.18 | -524.357 eV | 6.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.899 | 8.724 | 11.706 | 71.10 | 86.06 | 87.77 | -66073.829 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.011 | 8.792 | 11.983 | 70.29 | 86.76 | 88.89 | -523.416 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.