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) | 7.754 | 13.441 | 13.978 | 111.11 | 94.16 | 91.71 | - | - | Download CIF |
| MACE | P-1 (2) | 7.667 | 13.270 | 13.915 | 112.75 | 95.85 | 91.40 | -917.962 eV | 0.81% | Download CIF |
| MACE-OFF | P-1 (2) | 7.677 | 13.328 | 13.873 | 111.29 | 94.25 | 91.28 | -117840.822 kJ/mol | 0.50% | Download CIF |
| UMA Best | P-1 (2) | 7.778 | 13.511 | 14.044 | 111.06 | 94.29 | 91.79 | -914.955 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.724 | 13.193 | 13.952 | 113.42 | 96.62 | 91.36 | -917.980 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.608 | 13.209 | 13.805 | 110.53 | 93.72 | 90.32 | -117840.797 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.833 | 13.451 | 13.880 | 109.79 | 93.41 | 92.62 | -914.933 eV | 0.58% | 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.