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) | 5.051 | 11.477 | 11.823 | 92.15 | 95.09 | 98.65 | - | - | Download CIF |
| MACE | P-1 (2) | 5.067 | 11.572 | 11.633 | 90.86 | 96.29 | 97.27 | -468.817 eV | 0.82% | Download CIF |
| MACE-OFF | P-1 (2) | 5.011 | 11.341 | 11.450 | 91.97 | 93.61 | 99.09 | -58701.630 kJ/mol | 1.05% | Download CIF |
| UMA Best | P-1 (2) | 5.066 | 11.510 | 11.855 | 92.20 | 95.15 | 98.60 | -467.100 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.066 | 11.301 | 11.719 | 92.72 | 95.77 | 93.89 | -468.783 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.907 | 11.261 | 11.526 | 94.32 | 97.49 | 90.71 | -58701.588 kJ/mol | 2.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.052 | 11.655 | 11.684 | 94.39 | 93.62 | 97.57 | -467.051 eV | 0.90% | 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.