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) | 12.466 | 17.721 | 7.435 | 90.00 | 96.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.397 | 17.600 | 7.236 | 90.00 | 97.61 | 90.00 | -1050.603 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 12.655 | 17.527 | 6.942 | 90.00 | 98.27 | 90.00 | -142497.102 kJ/mol | 1.69% | Download CIF |
| UMA Best | P21/c (14) | 12.473 | 17.731 | 7.436 | 90.00 | 96.63 | 90.00 | -1046.213 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.342 | 17.377 | 7.259 | 90.00 | 97.40 | 90.00 | -1050.610 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.167 | 17.380 | 7.207 | 90.00 | 95.34 | 90.00 | -142496.893 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.375 | 17.571 | 7.563 | 90.00 | 95.59 | 90.00 | -1046.122 eV | 0.65% | 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.