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) | 9.241 | 10.900 | 22.360 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.764 | 10.897 | 21.902 | 90.00 | 90.00 | 90.00 | -1483.335 eV | 1.21% | Download CIF |
| MACE-OFF | P212121 (19) | 8.923 | 10.475 | 21.838 | 90.00 | 90.00 | 90.00 | -162406.190 kJ/mol | 1.61% | Download CIF |
| UMA Best | P212121 (19) | 9.191 | 10.822 | 22.408 | 90.00 | 90.00 | 90.00 | -1477.485 eV | 0.25% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.773 | 10.913 | 21.823 | 90.00 | 90.00 | 90.00 | -1483.339 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.911 | 10.546 | 21.623 | 90.00 | 90.00 | 90.00 | -162406.195 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.093 | 10.843 | 21.971 | 90.00 | 90.00 | 90.00 | -1477.537 eV | 0.64% | 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.