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) | 8.266 | 8.619 | 13.593 | 90.56 | 92.30 | 97.50 | - | - | Download CIF |
| MACE | P-1 (2) | 8.213 | 8.247 | 13.092 | 87.67 | 86.09 | 81.28 | -645.290 eV | 3.78% | Download CIF |
| MACE-OFF | P-1 (2) | 8.103 | 8.375 | 13.174 | 90.65 | 92.19 | 97.91 | -71682.876 kJ/mol | 1.37% | Download CIF |
| UMA Best | P-1 (2) | 8.212 | 8.537 | 13.477 | 90.63 | 92.46 | 97.44 | -642.325 eV | 0.44% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.252 | 8.260 | 13.060 | 86.13 | 87.48 | 82.57 | -645.254 eV | 3.61% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.105 | 8.342 | 13.037 | 90.81 | 91.65 | 96.15 | -71682.871 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.245 | 8.509 | 13.256 | 90.19 | 91.72 | 95.77 | -642.323 eV | 0.92% | 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.