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) | 7.029 | 8.586 | 7.773 | 90.00 | 114.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.890 | 8.465 | 7.399 | 90.00 | 114.61 | 90.00 | -262.988 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 6.783 | 8.406 | 7.537 | 90.00 | 113.49 | 90.00 | -35120.641 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21/c (14) | 7.032 | 8.595 | 7.782 | 90.00 | 114.26 | 90.00 | -261.189 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.783 | 8.721 | 6.852 | 90.00 | 111.75 | 90.00 | -262.916 eV | 3.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.589 | 8.262 | 7.399 | 90.00 | 108.92 | 90.00 | -35120.600 kJ/mol | 2.98% | Download CIF |
| GAFF+UMA | P21 (4) | 7.179 | 8.165 | 7.845 | 90.00 | 117.14 | 90.00 | -261.139 eV | 1.59% | 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.