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) | 9.055 | 13.719 | 16.446 | 103.53 | 90.91 | 100.23 | - | - | Download CIF |
| MACE | P-1 (2) | 8.887 | 13.546 | 16.142 | 101.77 | 90.45 | 100.51 | -1240.625 eV | 1.06% | Download CIF |
| MACE-OFF | P-1 (2) | 8.916 | 13.138 | 16.179 | 74.57 | 88.82 | 81.83 | -149120.849 kJ/mol | 5.81% | Download CIF |
| UMA Best | P-1 (2) | 9.035 | 13.594 | 16.395 | 104.14 | 90.39 | 100.25 | -1237.330 eV | 0.35% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.875 | 13.499 | 16.115 | 78.46 | 89.14 | 80.15 | -1240.665 eV | 5.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.894 | 13.104 | 16.189 | 77.26 | 86.66 | 81.10 | -149120.669 kJ/mol | 5.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.062 | 13.443 | 16.379 | 77.36 | 87.71 | 80.47 | -1237.087 eV | 4.97% | 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.