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) | 9.252 | 11.950 | 12.445 | 73.24 | 78.59 | 70.47 | - | - | Download CIF |
| MACE | P-1 (2) | 8.745 | 11.782 | 12.248 | 76.29 | 83.85 | 74.99 | -788.217 eV | 2.60% | Download CIF |
| MACE-OFF | P-1 (2) | 8.502 | 11.766 | 12.290 | 77.86 | 82.13 | 73.09 | -99378.582 kJ/mol | 2.81% | Download CIF |
| UMA Best | P-1 (2) | 9.151 | 11.958 | 12.368 | 73.42 | 78.89 | 69.39 | -785.627 eV | 0.44% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.850 | 11.296 | 11.548 | 72.17 | 71.32 | 82.94 | -788.439 eV | 5.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.155 | 11.420 | 12.098 | 76.22 | 76.22 | 67.15 | -99378.349 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.448 | 11.723 | 12.358 | 95.53 | 104.98 | 112.66 | -785.552 eV | 9.20% | 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.