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) | 8.612 | 8.652 | 18.143 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.391 | 8.518 | 17.827 | 90.00 | 90.00 | 90.00 | -937.971 eV | 0.98% | Download CIF |
| MACE-OFF | P212121 (19) | 8.496 | 8.505 | 17.542 | 90.00 | 90.00 | 90.00 | -114367.043 kJ/mol | 1.06% | Download CIF |
| UMA Best | P212121 (19) | 8.614 | 8.655 | 18.148 | 90.00 | 90.00 | 90.00 | -933.990 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.392 | 8.578 | 17.601 | 90.00 | 90.00 | 90.00 | -937.866 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.465 | 8.534 | 17.496 | 90.00 | 90.00 | 90.00 | -114367.040 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.516 | 8.725 | 18.118 | 90.00 | 90.00 | 90.00 | -933.845 eV | 0.35% | 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.