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) | 14.979 | 5.696 | 12.037 | 90.00 | 112.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.017 | 5.716 | 12.067 | 90.00 | 112.15 | 90.00 | -648.086 eV | 0.17% | Download CIF |
| MACE-OFF | P21/c (14) | 14.799 | 5.620 | 11.842 | 90.00 | 112.54 | 90.00 | -62389.470 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 14.984 | 5.699 | 12.044 | 90.00 | 112.46 | 90.00 | -644.723 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.169 | 5.619 | 12.265 | 90.00 | 112.03 | 90.00 | -648.042 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.786 | 5.485 | 12.237 | 90.00 | 113.13 | 90.00 | -62389.410 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.961 | 5.597 | 12.808 | 90.00 | 114.50 | 90.00 | -644.613 eV | 1.57% | 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.