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) | 10.461 | 10.514 | 23.725 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.933 | 10.363 | 23.355 | 90.00 | 90.00 | 90.00 | -1748.574 eV | 1.34% | Download CIF |
| MACE-OFF | P212121 (19) | 10.131 | 10.529 | 23.176 | 90.00 | 90.00 | 90.00 | -203727.993 kJ/mol | 0.93% | Download CIF |
| UMA Best | P212121 (19) | 10.463 | 10.516 | 23.732 | 90.00 | 90.00 | 90.00 | -1737.483 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.839 | 10.649 | 23.143 | 90.00 | 90.00 | 90.00 | -1748.548 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.074 | 10.775 | 23.024 | 90.00 | 90.00 | 90.00 | -203727.993 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.301 | 10.952 | 23.264 | 90.00 | 90.00 | 90.00 | -1737.443 eV | 1.27% | 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.