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) | 13.993 | 7.374 | 18.068 | 90.00 | 104.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.812 | 7.632 | 17.671 | 90.00 | 105.15 | 90.00 | -1215.341 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 13.755 | 7.269 | 17.877 | 90.00 | 104.86 | 90.00 | -134926.212 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 14.000 | 7.376 | 18.081 | 90.00 | 104.10 | 90.00 | -1212.230 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.101 | 7.783 | 18.451 | 90.00 | 108.24 | 90.00 | -1214.422 eV | 2.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.010 | 7.581 | 18.484 | 90.00 | 108.17 | 90.00 | -134926.328 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.066 | 7.768 | 18.643 | 90.00 | 107.78 | 90.00 | -1212.095 eV | 2.87% | 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.