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 | C2/c (15) | 15.070 | 6.265 | 15.404 | 90.00 | 115.53 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.030 | 5.566 | 16.331 | 90.00 | 116.88 | 90.00 | -890.298 eV | 3.03% | Download CIF |
| MACE-OFF | C2/c (15) | 15.022 | 6.235 | 15.142 | 90.00 | 115.39 | 90.00 | -125738.815 kJ/mol | 0.43% | Download CIF |
| UMA Best | C2/c (15) | 15.085 | 6.296 | 15.583 | 90.00 | 115.20 | 90.00 | -885.956 eV | 0.33% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.500 | 7.985 | 15.025 | 85.75 | 79.50 | 70.19 | -445.139 eV | 21.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.461 | 8.137 | 13.482 | 75.57 | 81.83 | 66.72 | -62869.412 kJ/mol | 23.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.567 | 8.159 | 13.910 | 75.91 | 81.82 | 66.52 | -442.907 eV | 22.66% | 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.