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) | 4.874 | 17.764 | 18.389 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.624 | 17.348 | 18.267 | 90.00 | 90.00 | 90.00 | -1001.337 eV | 1.36% | Download CIF |
| MACE-OFF | P212121 (19) | 4.677 | 17.754 | 18.247 | 90.00 | 90.00 | 90.00 | -134358.336 kJ/mol | 0.81% | Download CIF |
| UMA Best | P212121 (19) | 4.850 | 17.831 | 18.381 | 90.00 | 90.00 | 90.00 | -997.102 eV | 0.15% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.526 | 17.456 | 18.653 | 90.00 | 90.00 | 90.00 | -1000.070 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.708 | 17.261 | 18.660 | 90.00 | 90.00 | 90.00 | -134358.273 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.766 | 17.281 | 18.685 | 90.00 | 90.00 | 90.00 | -996.715 eV | 1.09% | 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.