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) | 8.522 | 10.742 | 11.652 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 8.522 | 10.742 | 11.652 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P212121 (19) | 8.395 | 10.519 | 11.279 | 90.00 | 90.00 | 90.00 | -68990.722 kJ/mol | 1.13% | Download CIF |
| UMA | P212121 (19) | 8.526 | 10.747 | 11.655 | 90.00 | 90.00 | 90.00 | -707.786 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.767 | 10.299 | 11.419 | 90.00 | 90.00 | 90.00 | -709.442 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.735 | 10.343 | 11.059 | 90.00 | 90.00 | 90.00 | -68990.671 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.861 | 10.498 | 11.382 | 90.00 | 90.00 | 90.00 | -707.673 eV | 1.43% | 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.