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) | 9.508 | 11.819 | 21.395 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.509 | 11.797 | 21.341 | 90.00 | 90.00 | 90.00 | -1542.470 eV | 0.08% | Download CIF |
| MACE-OFF | P212121 (19) | 9.447 | 11.650 | 21.193 | 90.00 | 90.00 | 90.00 | -181085.444 kJ/mol | 0.50% | Download CIF |
| UMA Best | P212121 (19) | 9.511 | 11.822 | 21.403 | 90.00 | 90.00 | 90.00 | -1537.370 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.605 | 12.192 | 20.202 | 90.00 | 90.00 | 90.00 | -1542.747 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.582 | 11.629 | 20.984 | 90.00 | 90.00 | 90.00 | -181085.406 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.699 | 11.836 | 21.073 | 90.00 | 90.00 | 90.00 | -1537.119 eV | 0.61% | 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.