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) | 15.632 | 6.927 | 14.277 | 90.00 | 114.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.615 | 6.653 | 14.360 | 90.00 | 116.58 | 90.00 | -917.044 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 15.584 | 6.831 | 13.779 | 90.00 | 114.65 | 90.00 | -125864.860 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 15.642 | 6.931 | 14.279 | 90.00 | 114.70 | 90.00 | -912.579 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.639 | 6.652 | 14.396 | 90.00 | 117.21 | 90.00 | -917.021 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.729 | 6.901 | 13.723 | 90.00 | 115.85 | 90.00 | -125864.828 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.781 | 6.932 | 14.406 | 90.00 | 116.65 | 90.00 | -912.495 eV | 0.50% | 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.