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) | 6.969 | 7.833 | 13.035 | 90.00 | 105.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.866 | 7.815 | 12.863 | 90.00 | 107.02 | 90.00 | -438.457 eV | 0.61% | Download CIF |
| MACE-OFF | P21/c (14) | 6.966 | 7.467 | 12.595 | 90.00 | 106.06 | 90.00 | -57686.743 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 6.978 | 7.838 | 13.052 | 90.00 | 105.91 | 90.00 | -436.244 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.832 | 7.872 | 12.450 | 90.00 | 105.76 | 90.00 | -438.460 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.071 | 7.621 | 11.814 | 90.00 | 105.43 | 90.00 | -57686.832 kJ/mol | 2.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.007 | 8.216 | 11.741 | 90.00 | 103.16 | 90.00 | -436.201 eV | 2.81% | 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.