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) | 15.012 | 15.012 | 9.141 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.395 | 12.597 | 9.129 | 90.00 | 102.18 | 90.00 | -1174.752 eV | 4.52% | Download CIF |
| MACE-OFF | P21/c (14) | 14.664 | 12.511 | 9.155 | 90.00 | 100.69 | 90.00 | -128865.623 kJ/mol | 4.18% | Download CIF |
| UMA Best | P21/c (14) | 15.095 | 13.112 | 9.166 | 90.00 | 96.68 | 90.00 | -1170.876 eV | 2.86% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.446 | 12.822 | 9.004 | 90.00 | 104.08 | 90.00 | -1174.738 eV | 4.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.766 | 12.724 | 9.105 | 90.00 | 106.87 | 90.00 | -128865.564 kJ/mol | 4.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.979 | 12.876 | 9.157 | 90.00 | 106.83 | 90.00 | -1171.268 eV | 4.00% | 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.