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) | 13.826 | 10.229 | 10.748 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.998 | 9.835 | 10.679 | 90.00 | 90.00 | 90.00 | -987.957 eV | 0.96% | Download CIF |
| MACE-OFF | Pna21 (33) | 13.869 | 10.175 | 10.692 | 90.00 | 90.00 | 90.00 | -115787.628 kJ/mol | 0.23% | Download CIF |
| UMA Best | Pna21 (33) | 13.856 | 10.233 | 10.769 | 90.00 | 90.00 | 90.00 | -983.991 eV | 0.07% | Download CIF |
| GAFF+MACE | Pna21 (33) | 13.814 | 9.975 | 10.889 | 90.00 | 90.00 | 90.00 | -987.896 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 13.739 | 9.824 | 10.857 | 90.00 | 90.00 | 90.00 | -115787.936 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | Pna21 (33) | 13.753 | 10.007 | 11.065 | 90.00 | 90.00 | 90.00 | -983.885 eV | 0.94% | 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.