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 | P21/c (14) | 11.080 | 6.525 | 29.174 | 90.00 | 95.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.099 | 6.618 | 30.538 | 90.00 | 96.50 | 90.00 | -1402.863 eV | 2.61% | Download CIF |
| MACE-OFF | P21/c (14) | 10.812 | 6.433 | 28.766 | 90.00 | 93.83 | 90.00 | -139553.933 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 11.092 | 6.542 | 29.198 | 90.00 | 95.23 | 90.00 | -1395.869 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.211 | 6.714 | 29.176 | 90.00 | 93.21 | 90.00 | -1401.554 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.352 | 6.672 | 28.580 | 90.00 | 93.15 | 90.00 | -139552.718 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.514 | 6.958 | 28.901 | 90.00 | 93.47 | 90.00 | -1395.585 eV | 2.28% | 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.