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) | 8.602 | 13.773 | 12.570 | 90.00 | 122.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.407 | 13.301 | 12.732 | 90.00 | 123.60 | 90.00 | -859.635 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 8.415 | 13.623 | 12.528 | 90.00 | 123.44 | 90.00 | -135671.456 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 8.642 | 13.816 | 12.667 | 90.00 | 122.73 | 90.00 | -850.994 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.752 | 14.039 | 12.841 | 90.00 | 122.54 | 90.00 | -861.291 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.467 | 13.551 | 12.388 | 90.00 | 122.00 | 90.00 | -135671.321 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.679 | 13.679 | 12.479 | 90.00 | 121.19 | 90.00 | -850.877 eV | 0.52% | 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.