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 | P212121 (19) | 4.698 | 12.653 | 14.808 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.312 | 13.425 | 14.996 | 90.00 | 90.00 | 90.00 | -584.331 eV | 2.60% | Download CIF |
| MACE-OFF | P212121 (19) | 4.571 | 12.242 | 14.569 | 90.00 | 90.00 | 90.00 | -64026.832 kJ/mol | 1.26% | Download CIF |
| UMA Best | P212121 (19) | 4.700 | 12.666 | 14.822 | 90.00 | 90.00 | 90.00 | -580.867 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.314 | 13.510 | 14.752 | 90.00 | 90.00 | 90.00 | -583.548 eV | 2.55% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.409 | 12.883 | 14.288 | 90.00 | 90.00 | 90.00 | -64026.581 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.439 | 13.048 | 14.803 | 90.00 | 90.00 | 90.00 | -580.522 eV | 1.44% | 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.