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) | 12.409 | 4.661 | 11.832 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pna21 (33) | 12.340 | 4.650 | 11.910 | 90.00 | 90.00 | 90.00 | -461.763 eV | 0.24% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.690 | 4.774 | 12.060 | 90.00 | 90.00 | 90.00 | -78041.660 kJ/mol | 1.70% | Download CIF |
| UMA | Pna21 (33) | 12.617 | 4.740 | 11.999 | 90.00 | 90.00 | 90.00 | -458.967 eV | 0.80% | Download CIF |
| GAFF+MACE | Pna21 (33) | 11.964 | 4.786 | 11.973 | 90.00 | 90.00 | 90.00 | -461.767 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.586 | 4.841 | 11.988 | 90.00 | 90.00 | 90.00 | -78041.661 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.177 | 4.978 | 11.884 | 90.00 | 90.00 | 90.00 | -458.934 eV | 1.52% | 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.