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) | 12.587 | 9.722 | 18.657 | 90.00 | 114.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.253 | 9.378 | 18.513 | 90.00 | 110.55 | 90.00 | -1372.109 eV | 1.51% | Download CIF |
| MACE-OFF | P21/c (14) | 12.457 | 9.399 | 18.606 | 90.00 | 116.69 | 90.00 | -151503.603 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 12.594 | 9.725 | 18.663 | 90.00 | 114.40 | 90.00 | -1367.210 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.410 | 9.274 | 18.713 | 90.00 | 112.22 | 90.00 | -1372.069 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.478 | 9.423 | 18.541 | 90.00 | 117.08 | 90.00 | -151503.600 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.800 | 9.518 | 18.821 | 90.00 | 117.26 | 90.00 | -1367.141 eV | 1.04% | 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.