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) | 7.716 | 11.438 | 12.143 | 70.08 | 75.47 | 88.34 | - | - | Download CIF |
| MACE | P-1 (2) | 7.619 | 10.976 | 11.678 | 70.93 | 78.33 | 85.60 | -649.294 eV | 2.12% | Download CIF |
| MACE-OFF | P-1 (2) | 7.517 | 11.172 | 11.878 | 71.41 | 75.71 | 89.78 | -74559.207 kJ/mol | 1.46% | Download CIF |
| UMA Best | P-1 (2) | 7.718 | 11.444 | 12.146 | 70.11 | 75.48 | 88.37 | -645.313 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.668 | 10.945 | 11.656 | 107.54 | 96.61 | 93.91 | -649.118 eV | 7.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.463 | 11.134 | 11.903 | 108.19 | 95.66 | 99.59 | -74559.046 kJ/mol | 7.76% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.732 | 11.247 | 12.142 | 109.85 | 96.08 | 97.19 | -645.237 eV | 6.72% | 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.