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) | 7.289 | 7.898 | 20.336 | 90.57 | 97.10 | 104.98 | - | - | Download CIF |
| MACE | P-1 (2) | 6.887 | 8.125 | 19.767 | 90.66 | 96.54 | 102.49 | -739.411 eV | 2.16% | Download CIF |
| MACE-OFF | P-1 (2) | 7.079 | 7.650 | 20.103 | 92.74 | 98.12 | 104.76 | -88427.973 kJ/mol | 1.51% | Download CIF |
| UMA Best | P-1 (2) | 7.293 | 7.899 | 20.348 | 90.60 | 97.10 | 104.99 | -737.540 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.769 | 8.160 | 20.088 | 98.26 | 96.68 | 98.11 | -739.839 eV | 3.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.013 | 7.640 | 20.025 | 93.57 | 98.33 | 103.45 | -88427.918 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.164 | 7.863 | 20.120 | 91.50 | 97.55 | 102.84 | -737.442 eV | 0.86% | 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.