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) | 7.116 | 10.716 | 13.655 | 90.00 | 91.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.291 | 10.463 | 13.348 | 90.00 | 92.59 | 90.00 | -725.935 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 6.952 | 10.320 | 13.492 | 90.00 | 90.43 | 90.00 | -83840.474 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 7.117 | 10.721 | 13.670 | 90.00 | 91.06 | 90.00 | -721.812 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.919 | 9.818 | 13.127 | 90.00 | 91.76 | 90.00 | -725.531 eV | 3.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.584 | 9.853 | 12.933 | 90.00 | 94.03 | 90.00 | -83840.265 kJ/mol | 3.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.584 | 10.205 | 13.413 | 90.00 | 91.74 | 90.00 | -721.667 eV | 2.25% | 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.