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) | 8.024 | 8.887 | 10.148 | 89.58 | 69.51 | 67.85 | - | - | Download CIF |
| MACE | P-1 (2) | 7.394 | 7.753 | 10.600 | 110.54 | 95.44 | 108.49 | -396.990 eV | 12.28% | Download CIF |
| MACE-OFF | P-1 (2) | 7.886 | 8.500 | 9.849 | 91.64 | 108.09 | 110.18 | -49724.041 kJ/mol | 9.19% | Download CIF |
| UMA Best | P-1 (2) | 8.006 | 8.865 | 10.119 | 89.72 | 69.52 | 67.93 | -393.411 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.345 | 7.739 | 10.724 | 111.14 | 95.48 | 108.07 | -396.993 eV | 12.64% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.898 | 8.552 | 9.813 | 90.88 | 107.92 | 111.38 | -49724.040 kJ/mol | 9.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.115 | 8.806 | 10.044 | 89.47 | 68.71 | 66.45 | -393.406 eV | 0.73% | 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.