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) | 5.962 | 8.794 | 14.409 | 107.42 | 97.17 | 95.54 | - | - | Download CIF |
| MACE | P-1 (2) | 5.896 | 8.838 | 14.479 | 107.74 | 96.74 | 94.05 | -483.474 eV | 0.56% | Download CIF |
| MACE-OFF | P-1 (2) | 5.798 | 8.712 | 14.273 | 106.85 | 96.57 | 95.70 | -49960.106 kJ/mol | 0.90% | Download CIF |
| UMA Best | P-1 (2) | 5.970 | 8.805 | 14.428 | 107.45 | 97.16 | 95.52 | -483.508 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.879 | 8.662 | 14.430 | 105.29 | 95.45 | 92.36 | -483.463 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.863 | 8.492 | 14.256 | 105.54 | 96.05 | 94.30 | -49960.068 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.027 | 8.623 | 14.407 | 106.10 | 96.16 | 93.97 | -483.473 eV | 0.87% | 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.