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) | 17.216 | 7.195 | 15.746 | 90.00 | 117.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.361 | 6.854 | 15.092 | 90.00 | 115.54 | 90.00 | -1113.898 eV | 1.77% | Download CIF |
| MACE-OFF Best | P21/c (14) | 16.940 | 7.095 | 15.681 | 90.00 | 117.15 | 90.00 | -132372.399 kJ/mol | 0.57% | Download CIF |
| UMA | P21/c (14) | 17.043 | 7.051 | 15.693 | 90.00 | 117.39 | 90.00 | -1109.259 eV | 0.58% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.533 | 6.797 | 14.891 | 90.00 | 115.06 | 90.00 | -1113.991 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.090 | 6.976 | 15.713 | 90.00 | 116.90 | 90.00 | -132372.396 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.486 | 6.826 | 15.702 | 90.00 | 116.66 | 90.00 | -1108.708 eV | 1.20% | 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.