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) | 6.201 | 8.869 | 20.469 | 81.59 | 86.42 | 80.89 | - | - | Download CIF |
| MACE | P-1 (2) | 6.153 | 8.437 | 20.314 | 78.63 | 84.58 | 84.05 | -717.398 eV | 1.80% | Download CIF |
| MACE-OFF | P-1 (2) | 6.032 | 8.529 | 20.360 | 79.76 | 86.25 | 80.45 | -83152.706 kJ/mol | 1.41% | Download CIF |
| UMA Best | P-1 (2) | 6.203 | 8.871 | 20.488 | 81.55 | 86.42 | 80.90 | -713.436 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.187 | 8.443 | 20.198 | 78.02 | 84.39 | 83.95 | -717.398 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.050 | 8.579 | 20.094 | 79.91 | 87.45 | 81.08 | -83152.705 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.155 | 8.808 | 20.478 | 81.63 | 86.63 | 81.00 | -713.433 eV | 0.28% | 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.