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) | 6.910 | 7.557 | 21.875 | 95.89 | 96.94 | 94.40 | - | - | Download CIF |
| MACE | P-1 (2) | 6.949 | 7.419 | 21.652 | 95.41 | 96.15 | 94.96 | -741.696 eV | 0.74% | Download CIF |
| MACE-OFF | P-1 (2) | 6.762 | 7.425 | 21.774 | 95.54 | 96.33 | 95.17 | -84796.250 kJ/mol | 0.88% | Download CIF |
| UMA Best | P-1 (2) | 6.961 | 7.575 | 21.913 | 95.81 | 96.78 | 94.39 | -738.608 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.914 | 7.443 | 21.233 | 90.60 | 95.56 | 90.50 | -741.680 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.836 | 7.427 | 21.344 | 90.52 | 95.91 | 90.49 | -84796.128 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.064 | 7.575 | 21.429 | 90.40 | 96.36 | 90.21 | -738.589 eV | 1.70% | 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.