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) | 10.548 | 12.778 | 18.480 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.123 | 12.652 | 17.885 | 90.00 | 90.00 | 90.00 | -1635.645 eV | 1.37% | Download CIF |
| MACE-OFF | P212121 (19) | 10.396 | 12.491 | 18.348 | 90.00 | 90.00 | 90.00 | -168629.144 kJ/mol | 0.73% | Download CIF |
| UMA Best | P212121 (19) | 10.498 | 12.628 | 18.440 | 90.00 | 90.00 | 90.00 | -1630.557 eV | 0.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.736 | 12.969 | 18.040 | 90.00 | 90.00 | 90.00 | -1635.700 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.730 | 12.851 | 18.194 | 90.00 | 90.00 | 90.00 | -168629.320 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.939 | 13.032 | 18.275 | 90.00 | 90.00 | 90.00 | -1630.418 eV | 1.48% | 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.