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 | P21/c (14) | 8.217 | 13.641 | 8.720 | 90.00 | 107.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.710 | 13.330 | 8.741 | 90.00 | 108.15 | 90.00 | -621.040 eV | 1.53% | Download CIF |
| MACE-OFF | P21/c (14) | 8.116 | 13.258 | 8.584 | 90.00 | 107.94 | 90.00 | -74515.867 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 8.223 | 13.657 | 8.721 | 90.00 | 107.27 | 90.00 | -617.770 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.626 | 13.397 | 8.804 | 90.00 | 108.95 | 90.00 | -621.051 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.970 | 13.285 | 8.732 | 90.00 | 107.45 | 90.00 | -74515.592 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.056 | 13.671 | 8.780 | 90.00 | 107.52 | 90.00 | -617.543 eV | 0.50% | 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.