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) | 6.040 | 13.466 | 14.626 | 111.03 | 99.92 | 91.34 | - | - | Download CIF |
| MACE | P-1 (2) | 6.004 | 13.337 | 14.371 | 110.89 | 99.91 | 91.82 | -734.290 eV | 0.61% | Download CIF |
| MACE-OFF | P-1 (2) | 5.834 | 13.012 | 14.512 | 111.43 | 100.09 | 90.66 | -70844.009 kJ/mol | 1.38% | Download CIF |
| UMA Best | P-1 (2) | 6.028 | 13.429 | 14.619 | 111.18 | 100.00 | 91.31 | -731.626 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.094 | 13.320 | 14.148 | 111.20 | 101.03 | 92.53 | -734.236 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.945 | 13.119 | 14.343 | 110.59 | 100.63 | 92.31 | -70843.843 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.073 | 13.340 | 14.415 | 110.89 | 100.80 | 92.16 | -731.502 eV | 0.66% | 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.