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) | 5.023 | 7.556 | 10.611 | 69.16 | 86.07 | 71.10 | - | - | Download CIF |
| MACE | P-1 (2) | 5.118 | 7.380 | 10.097 | 68.79 | 82.61 | 71.72 | -231.806 eV | 1.92% | Download CIF |
| MACE-OFF | P-1 (2) | 4.960 | 7.498 | 10.366 | 68.97 | 80.25 | 71.03 | -34057.251 kJ/mol | 1.29% | Download CIF |
| UMA Best | P-1 (2) | 5.006 | 7.483 | 10.491 | 69.33 | 86.27 | 70.80 | -230.985 eV | 0.47% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.027 | 7.485 | 10.156 | 69.00 | 81.26 | 71.02 | -231.784 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.928 | 7.522 | 10.384 | 109.10 | 92.94 | 109.02 | -34057.248 kJ/mol | 8.59% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.972 | 7.485 | 10.522 | 108.23 | 92.45 | 109.27 | -230.978 eV | 8.21% | 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.