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) | 10.771 | 11.056 | 20.984 | 90.00 | 101.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.660 | 10.818 | 20.499 | 90.00 | 101.37 | 90.00 | -1659.192 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 10.650 | 10.814 | 20.774 | 90.00 | 101.14 | 90.00 | -158821.227 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 10.786 | 11.001 | 20.997 | 90.00 | 101.18 | 90.00 | -1652.618 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.729 | 10.732 | 20.676 | 90.00 | 102.00 | 90.00 | -1659.085 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.722 | 10.776 | 21.128 | 90.00 | 101.48 | 90.00 | -158821.127 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.785 | 10.861 | 21.188 | 90.00 | 101.23 | 90.00 | -1652.552 eV | 0.49% | 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.