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 | Pna21 (33) | 20.450 | 7.152 | 8.867 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 19.908 | 7.107 | 8.796 | 90.00 | 90.00 | 90.00 | -908.682 eV | 0.68% | Download CIF |
| MACE-OFF | Pna21 (33) | 20.161 | 6.484 | 9.251 | 90.00 | 90.00 | 90.00 | -92310.907 kJ/mol | 2.51% | Download CIF |
| UMA | Pna21 (33) | 20.282 | 6.993 | 8.819 | 90.00 | 90.00 | 90.00 | -903.733 eV | 0.60% | Download CIF |
| GAFF+MACE | Pna21 (33) | 19.872 | 7.123 | 8.786 | 90.00 | 90.00 | 90.00 | -908.708 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 20.478 | 6.764 | 8.626 | 90.00 | 90.00 | 90.00 | -93491.783 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA Best | Pna21 (33) | 20.380 | 6.962 | 8.825 | 90.00 | 90.00 | 90.00 | -903.671 eV | 0.58% | 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.