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) | 9.617 | 6.477 | 11.733 | 90.00 | 96.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.361 | 6.398 | 11.558 | 90.00 | 94.47 | 90.00 | -458.412 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 8.736 | 6.702 | 11.658 | 90.00 | 90.54 | 90.00 | -68107.613 kJ/mol | 2.73% | Download CIF |
| UMA Best | P21/c (14) | 9.625 | 6.483 | 11.746 | 90.00 | 96.07 | 90.00 | -457.023 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.145 | 6.618 | 11.275 | 90.00 | 91.18 | 90.00 | -458.436 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.064 | 6.838 | 10.943 | 90.00 | 92.65 | 90.00 | -68107.580 kJ/mol | 3.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.283 | 6.614 | 11.461 | 90.00 | 91.09 | 90.00 | -456.989 eV | 1.78% | 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.