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 | P212121 (19) | 7.771 | 9.804 | 21.145 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.844 | 8.862 | 21.348 | 90.00 | 90.00 | 90.00 | -1121.906 eV | 1.92% | Download CIF |
| MACE-OFF | P212121 (19) | 7.644 | 9.441 | 20.876 | 90.00 | 90.00 | 90.00 | -131580.299 kJ/mol | 1.10% | Download CIF |
| UMA Best | P212121 (19) | 7.774 | 9.807 | 21.154 | 90.00 | 90.00 | 90.00 | -1117.218 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.575 | 9.334 | 20.949 | 90.00 | 90.00 | 90.00 | -1121.098 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.659 | 9.441 | 20.864 | 90.00 | 90.00 | 90.00 | -131580.218 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.759 | 9.785 | 21.022 | 90.00 | 90.00 | 90.00 | -1117.155 eV | 0.16% | 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.