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 | P212121 (19) | 8.004 | 10.603 | 22.695 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.654 | 10.127 | 22.521 | 90.00 | 90.00 | 90.00 | -1224.513 eV | 1.61% | Download CIF |
| MACE-OFF | P212121 (19) | 8.179 | 8.822 | 21.292 | 90.00 | 90.00 | 90.00 | -156130.216 kJ/mol | 4.20% | Download CIF |
| UMA Best | P212121 (19) | 7.915 | 10.531 | 22.642 | 90.00 | 90.00 | 90.00 | -1218.947 eV | 0.34% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.654 | 10.114 | 22.524 | 90.00 | 90.00 | 90.00 | -1224.533 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.780 | 10.229 | 22.467 | 90.00 | 90.00 | 90.00 | -157541.239 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.901 | 10.554 | 22.558 | 90.00 | 90.00 | 90.00 | -1219.035 eV | 0.39% | 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.