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) | 13.960 | 10.327 | 10.801 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.912 | 10.109 | 10.649 | 90.00 | 90.00 | 90.00 | -987.947 eV | 0.64% | Download CIF |
| MACE-OFF | Pna21 (33) | 13.701 | 10.164 | 10.716 | 90.00 | 90.00 | 90.00 | -115787.838 kJ/mol | 0.70% | Download CIF |
| UMA Best | Pna21 (33) | 13.967 | 10.331 | 10.805 | 90.00 | 90.00 | 90.00 | -983.874 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 13.813 | 9.973 | 10.891 | 90.00 | 90.00 | 90.00 | -987.896 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 13.738 | 9.827 | 10.856 | 90.00 | 90.00 | 90.00 | -115787.935 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | Pna21 (33) | 13.753 | 10.008 | 11.064 | 90.00 | 90.00 | 90.00 | -983.885 eV | 1.17% | 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.