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) | 8.182 | 10.216 | 10.613 | 95.12 | 90.58 | 110.98 | - | - | Download CIF |
| MACE | P-1 (2) | 8.232 | 9.855 | 10.679 | 94.73 | 97.78 | 112.50 | -508.991 eV | 1.64% | Download CIF |
| MACE-OFF | P-1 (2) | 8.185 | 10.033 | 10.410 | 95.74 | 90.52 | 111.31 | -82254.767 kJ/mol | 0.72% | Download CIF |
| UMA Best | P-1 (2) | 8.186 | 10.216 | 10.614 | 95.18 | 90.53 | 111.01 | -506.427 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.621 | 8.990 | 10.726 | 103.37 | 90.64 | 107.47 | -508.890 eV | 4.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.231 | 9.950 | 10.385 | 95.75 | 90.31 | 110.89 | -82254.745 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.345 | 9.863 | 10.450 | 83.31 | 88.34 | 71.17 | -506.348 eV | 6.15% | 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.