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 (4) | 4.845 | 8.361 | 16.032 | 90.00 | 97.74 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.931 | 8.507 | 15.495 | 90.00 | 98.90 | 90.00 | -462.736 eV | 1.25% | Download CIF |
| MACE-OFF | P21 (4) | 4.778 | 8.212 | 15.880 | 90.00 | 97.95 | 90.00 | -60067.634 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21 (4) | 4.808 | 8.318 | 16.024 | 90.00 | 98.09 | 90.00 | -461.452 eV | 0.25% | Download CIF |
| GAFF+MACE | P21 (4) | 4.630 | 9.026 | 15.671 | 90.00 | 90.61 | 90.00 | -462.213 eV | 3.10% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.423 | 8.619 | 15.949 | 90.00 | 92.70 | 90.00 | -60067.478 kJ/mol | 2.52% | Download CIF |
| GAFF+UMA | P21 (4) | 4.575 | 8.692 | 16.028 | 90.00 | 91.03 | 90.00 | -461.183 eV | 2.22% | 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.