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) | 10.640 | 24.571 | 11.536 | 90.00 | 92.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.787 | 24.000 | 12.037 | 90.00 | 95.45 | 90.00 | -2022.098 eV | 1.59% | Download CIF |
| MACE-OFF | P21/c (14) | 10.533 | 24.321 | 11.263 | 90.00 | 92.77 | 90.00 | -247881.373 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 10.703 | 24.676 | 11.588 | 90.00 | 92.76 | 90.00 | -2017.251 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.644 | 23.890 | 12.240 | 90.00 | 96.30 | 90.00 | -2022.059 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.629 | 24.180 | 11.206 | 90.00 | 92.53 | 90.00 | -247881.362 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.843 | 24.326 | 11.616 | 90.00 | 92.43 | 90.00 | -2017.214 eV | 0.63% | 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.