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) | 8.314 | 18.175 | 14.129 | 90.00 | 91.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.112 | 17.905 | 13.808 | 90.00 | 93.00 | 90.00 | -1386.404 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 8.106 | 17.720 | 13.679 | 90.00 | 92.41 | 90.00 | -160280.728 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21/c (14) | 8.290 | 18.117 | 14.074 | 90.00 | 91.70 | 90.00 | -1382.725 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.913 | 17.990 | 14.121 | 90.00 | 93.58 | 90.00 | -1386.353 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.990 | 17.609 | 13.959 | 90.00 | 93.27 | 90.00 | -160280.614 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.177 | 17.957 | 14.187 | 90.00 | 93.24 | 90.00 | -1382.561 eV | 0.69% | 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.