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) | 7.740 | 7.987 | 11.728 | 106.06 | 104.01 | 102.00 | - | - | Download CIF |
| MACE | P-1 (2) | 7.621 | 8.057 | 11.539 | 105.35 | 108.20 | 97.23 | -478.704 eV | 1.57% | Download CIF |
| MACE-OFF | P-1 (2) | 7.602 | 7.792 | 11.478 | 105.89 | 104.35 | 102.22 | -43844.218 kJ/mol | 1.13% | Download CIF |
| UMA Best | P-1 (2) | 7.763 | 7.989 | 11.731 | 105.56 | 104.49 | 101.54 | -475.916 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.653 | 8.007 | 11.478 | 104.22 | 107.82 | 97.78 | -478.697 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.532 | 7.760 | 11.442 | 106.24 | 103.79 | 102.38 | -43844.237 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.712 | 7.908 | 11.669 | 105.46 | 104.20 | 101.60 | -475.925 eV | 0.42% | 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.