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 | P-1 (2) | 5.754 | 10.096 | 18.566 | 78.35 | 83.17 | 76.54 | - | - | Download CIF |
| MACE | P-1 (2) | 5.806 | 9.658 | 18.203 | 78.24 | 84.24 | 76.71 | -685.526 eV | 1.33% | Download CIF |
| MACE-OFF | P-1 (2) | 5.622 | 9.789 | 18.279 | 79.81 | 84.66 | 76.72 | -80803.572 kJ/mol | 1.44% | Download CIF |
| UMA Best | P-1 (2) | 5.756 | 10.100 | 18.584 | 78.38 | 83.21 | 76.53 | -682.700 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.908 | 9.511 | 18.186 | 78.20 | 84.25 | 76.45 | -685.546 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.648 | 9.679 | 18.404 | 79.02 | 84.01 | 77.36 | -80803.551 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.770 | 9.930 | 18.727 | 78.03 | 83.30 | 77.43 | -682.629 eV | 0.59% | 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.