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) | 10.191 | 13.555 | 12.259 | 90.00 | 107.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.738 | 13.466 | 11.865 | 90.00 | 108.36 | 90.00 | -1072.677 eV | 1.47% | Download CIF |
| MACE-OFF | P21/c (14) | 9.662 | 13.375 | 11.950 | 90.00 | 106.96 | 90.00 | -120226.668 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 10.193 | 13.561 | 12.266 | 90.00 | 107.48 | 90.00 | -1067.756 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.205 | 13.896 | 11.910 | 90.00 | 105.97 | 90.00 | -1072.663 eV | 2.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.326 | 14.011 | 12.024 | 90.00 | 104.13 | 90.00 | -120226.475 kJ/mol | 2.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.552 | 14.316 | 12.270 | 90.00 | 104.77 | 90.00 | -1067.537 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.