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) | 11.375 | 5.929 | 20.030 | 90.00 | 98.88 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.234 | 5.755 | 19.711 | 90.00 | 99.08 | 90.00 | -819.229 eV | 0.98% | Download CIF |
| MACE-OFF | P21 (4) | 11.177 | 5.644 | 19.738 | 90.00 | 98.67 | 90.00 | -81409.523 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21 (4) | 11.291 | 5.813 | 19.738 | 90.00 | 98.88 | 90.00 | -817.937 eV | 0.69% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.193 | 5.641 | 21.514 | 90.00 | 112.58 | 90.00 | -819.124 eV | 3.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.030 | 5.581 | 21.521 | 90.00 | 112.40 | 90.00 | -81409.587 kJ/mol | 3.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.163 | 5.702 | 21.779 | 90.00 | 112.89 | 90.00 | -817.881 eV | 3.70% | 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.