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) | 5.659 | 8.167 | 14.167 | 91.94 | 101.37 | 90.81 | - | - | Download CIF |
| MACE | P-1 (2) | 5.407 | 8.092 | 13.606 | 88.06 | 79.63 | 87.61 | -431.160 eV | 4.22% | Download CIF |
| MACE-OFF | P-1 (2) | 5.462 | 7.773 | 14.044 | 87.59 | 79.39 | 89.50 | -50935.119 kJ/mol | 4.09% | Download CIF |
| UMA Best | P-1 (2) | 5.635 | 8.133 | 14.174 | 91.93 | 101.35 | 90.91 | -428.592 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.365 | 8.172 | 13.557 | 88.83 | 80.24 | 86.95 | -431.169 eV | 4.20% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.474 | 7.829 | 13.798 | 86.41 | 80.59 | 88.70 | -50935.104 kJ/mol | 4.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.654 | 8.136 | 13.904 | 86.23 | 80.12 | 87.64 | -428.531 eV | 3.18% | 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.