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) | 15.098 | 5.423 | 11.691 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 15.202 | 5.482 | 10.837 | 90.00 | 90.00 | 90.00 | -544.166 eV | 1.51% | Download CIF |
| MACE-OFF | Pna21 (33) | 14.871 | 5.200 | 11.556 | 90.00 | 90.00 | 90.00 | -118021.095 kJ/mol | 1.13% | Download CIF |
| UMA Best | Pna21 (33) | 15.125 | 5.449 | 11.560 | 90.00 | 90.00 | 90.00 | -546.511 eV | 0.29% | Download CIF |
| GAFF+MACE | Pna21 (33) | 15.282 | 5.515 | 10.776 | 90.00 | 90.00 | 90.00 | -544.173 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 15.176 | 5.044 | 11.612 | 90.00 | 90.00 | 90.00 | -118021.106 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | Pna21 (33) | 16.344 | 5.230 | 11.264 | 90.00 | 90.00 | 90.00 | -546.442 eV | 2.58% | 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.