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) | 9.857 | 12.751 | 31.634 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.692 | 12.471 | 30.659 | 90.00 | 90.00 | 90.00 | -2522.909 eV | 1.16% | Download CIF |
| MACE-OFF | P212121 (19) | 9.718 | 12.710 | 31.240 | 90.00 | 90.00 | 90.00 | -290278.724 kJ/mol | 0.50% | Download CIF |
| UMA Best | P212121 (19) | 9.858 | 12.756 | 31.639 | 90.00 | 90.00 | 90.00 | -2512.158 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.833 | 12.161 | 30.970 | 90.00 | 90.00 | 90.00 | -2522.802 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.643 | 12.298 | 31.389 | 90.00 | 90.00 | 90.00 | -290278.962 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.069 | 12.405 | 31.604 | 90.00 | 90.00 | 90.00 | -2512.014 eV | 0.83% | 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.