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) | 8.186 | 9.806 | 11.264 | 112.83 | 98.47 | 94.28 | - | - | Download CIF |
| MACE | P-1 (2) | 8.109 | 9.715 | 10.932 | 113.14 | 97.23 | 95.31 | -548.475 eV | 1.04% | Download CIF |
| MACE-OFF | P-1 (2) | 8.024 | 9.521 | 10.864 | 110.77 | 98.49 | 94.79 | -59136.474 kJ/mol | 1.65% | Download CIF |
| UMA Best | P-1 (2) | 8.174 | 9.769 | 11.233 | 112.75 | 98.56 | 94.19 | -546.876 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.064 | 9.758 | 10.766 | 112.08 | 96.24 | 96.55 | -548.472 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.988 | 9.627 | 10.763 | 112.32 | 97.37 | 95.06 | -59136.480 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.118 | 9.840 | 10.960 | 112.84 | 97.73 | 94.65 | -546.838 eV | 0.75% | 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.