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) | 6.292 | 11.981 | 18.660 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.193 | 12.127 | 17.717 | 90.00 | 90.00 | 90.00 | -939.778 eV | 1.31% | Download CIF |
| MACE-OFF | P212121 (19) | 6.153 | 11.683 | 18.383 | 90.00 | 90.00 | 90.00 | -98058.937 kJ/mol | 1.03% | Download CIF |
| UMA Best | P212121 (19) | 6.294 | 11.984 | 18.667 | 90.00 | 90.00 | 90.00 | -933.491 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.190 | 12.161 | 17.662 | 90.00 | 90.00 | 90.00 | -939.782 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.902 | 11.644 | 19.161 | 90.00 | 90.00 | 90.00 | -98058.931 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.983 | 11.946 | 19.485 | 90.00 | 90.00 | 90.00 | -933.357 eV | 1.60% | 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.