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 | P-421c (114) | 7.874 | 7.874 | 10.552 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P-421c (114) | 7.651 | 7.651 | 10.334 | 90.00 | 90.00 | 90.00 | -432.163 eV | 1.29% | Download CIF |
| MACE-OFF | P-421c (114) | 7.631 | 7.631 | 10.668 | 90.00 | 90.00 | 90.00 | -65830.980 kJ/mol | 1.21% | Download CIF |
| UMA Best | P-421c (114) | 7.841 | 7.841 | 10.491 | 90.00 | 90.00 | 90.00 | -428.146 eV | 0.24% | Download CIF |
| GAFF+MACE | P-421c (114) | 7.620 | 7.620 | 10.362 | 90.00 | 90.00 | 90.00 | -432.164 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P-421c (114) | 7.633 | 7.633 | 10.667 | 90.00 | 90.00 | 90.00 | -65830.980 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P-421c (114) | 7.825 | 7.825 | 10.527 | 90.00 | 90.00 | 90.00 | -428.144 eV | 0.25% | 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.