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) | 12.896 | 5.723 | 11.287 | 90.00 | 98.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.013 | 5.723 | 11.147 | 90.00 | 98.65 | 90.00 | -494.328 eV | 0.40% | Download CIF |
| MACE-OFF | P21/c (14) | 13.117 | 5.449 | 11.054 | 90.00 | 96.70 | 90.00 | -92121.966 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 12.993 | 5.765 | 11.361 | 90.00 | 98.35 | 90.00 | -492.628 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.296 | 5.595 | 12.283 | 90.00 | 94.61 | 90.00 | -495.015 eV | 2.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.294 | 5.167 | 11.500 | 90.00 | 93.78 | 90.00 | -92121.959 kJ/mol | 2.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.096 | 5.313 | 12.258 | 90.00 | 93.95 | 90.00 | -492.562 eV | 3.28% | 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.