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 (4) | 5.151 | 8.887 | 13.899 | 90.00 | 95.96 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.062 | 8.384 | 14.674 | 90.00 | 98.94 | 90.00 | -423.535 eV | 2.44% | Download CIF |
| MACE-OFF | P21 (4) | 4.905 | 8.669 | 13.580 | 90.00 | 96.55 | 90.00 | -52954.415 kJ/mol | 1.64% | Download CIF |
| UMA Best | P21 (4) | 5.132 | 8.804 | 13.916 | 90.00 | 96.61 | 90.00 | -421.881 eV | 0.30% | Download CIF |
| GAFF+MACE | P21 (4) | 5.417 | 7.678 | 14.747 | 90.00 | 96.79 | 90.00 | -423.596 eV | 4.22% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.890 | 8.661 | 13.433 | 90.00 | 95.10 | 90.00 | -52954.432 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21 (4) | 5.178 | 8.716 | 13.755 | 90.00 | 96.21 | 90.00 | -421.862 eV | 0.60% | 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.