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) | 5.558 | 13.267 | 15.786 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.428 | 12.798 | 15.524 | 90.00 | 90.00 | 90.00 | -766.431 eV | 1.26% | Download CIF |
| MACE-OFF | P212121 (19) | 5.416 | 13.048 | 15.668 | 90.00 | 90.00 | 90.00 | -89391.988 kJ/mol | 0.83% | Download CIF |
| UMA Best | P212121 (19) | 5.550 | 13.255 | 15.768 | 90.00 | 90.00 | 90.00 | -761.682 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.457 | 12.620 | 15.616 | 90.00 | 90.00 | 90.00 | -766.427 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.408 | 12.731 | 15.832 | 90.00 | 90.00 | 90.00 | -89391.987 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.513 | 12.959 | 15.820 | 90.00 | 90.00 | 90.00 | -761.670 eV | 0.56% | 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.