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) | 8.205 | 11.629 | 25.400 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.669 | 11.220 | 24.702 | 90.00 | 90.00 | 90.00 | -758.240 eV | 8.23% | Download CIF |
| MACE-OFF | P212121 (19) | 8.174 | 10.855 | 23.958 | 90.00 | 90.00 | 90.00 | -96663.635 kJ/mol | 2.12% | Download CIF |
| UMA | P212121 (19) | 4.179 | 12.948 | 25.653 | 90.00 | 90.00 | 90.00 | -754.538 eV | 10.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.981 | 7.504 | 24.995 | 90.00 | 90.00 | 90.00 | -758.873 eV | 10.70% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.913 | 11.200 | 24.673 | 90.00 | 90.00 | 90.00 | -97449.986 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 8.038 | 11.298 | 24.974 | 90.00 | 90.00 | 90.00 | -753.459 eV | 1.09% | 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.