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) | 9.577 | 11.086 | 24.755 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 9.553 | 11.078 | 24.664 | 90.00 | 90.00 | 90.00 | -1724.584 eV | 0.11% | Download CIF |
| MACE-OFF | P212121 (19) | 9.056 | 10.901 | 24.347 | 90.00 | 90.00 | 90.00 | -191629.479 kJ/mol | 1.46% | Download CIF |
| UMA | P212121 (19) | 9.419 | 11.102 | 24.671 | 90.00 | 90.00 | 90.00 | -1719.557 eV | 0.36% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.312 | 11.180 | 24.512 | 90.00 | 90.00 | 90.00 | -1724.627 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.966 | 10.946 | 24.503 | 90.00 | 90.00 | 90.00 | -191629.453 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.191 | 11.081 | 24.844 | 90.00 | 90.00 | 90.00 | -1719.395 eV | 0.74% | 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.