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) | 4.560 | 13.286 | 14.199 | 104.89 | 93.35 | 91.68 | - | - | Download CIF |
| MACE | P-1 (2) | 4.484 | 13.216 | 13.828 | 105.24 | 93.05 | 91.35 | -565.725 eV | 0.89% | Download CIF |
| MACE-OFF | P-1 (2) | 4.483 | 13.215 | 14.006 | 105.98 | 94.29 | 91.89 | -66195.157 kJ/mol | 0.80% | Download CIF |
| UMA Best | P-1 (2) | 4.565 | 13.306 | 14.211 | 104.89 | 93.39 | 91.66 | -563.455 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.603 | 13.256 | 13.341 | 106.08 | 93.02 | 93.63 | -565.631 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.539 | 13.330 | 13.472 | 105.38 | 94.01 | 92.60 | -66195.152 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.632 | 13.418 | 13.758 | 103.22 | 93.23 | 90.99 | -563.443 eV | 1.17% | 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.