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) | 6.402 | 8.521 | 14.547 | 88.30 | 83.63 | 86.41 | - | - | Download CIF |
| MACE | P-1 (2) | 6.341 | 8.496 | 14.365 | 88.64 | 84.06 | 87.13 | -524.636 eV | 0.55% | Download CIF |
| MACE-OFF | P-1 (2) | 6.332 | 8.314 | 14.277 | 87.54 | 83.09 | 86.77 | -55047.301 kJ/mol | 1.05% | Download CIF |
| UMA Best | P-1 (2) | 6.371 | 8.483 | 14.523 | 88.28 | 83.55 | 86.59 | -522.314 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.197 | 8.541 | 14.338 | 89.97 | 83.60 | 89.61 | -524.661 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.368 | 8.365 | 14.059 | 86.57 | 82.47 | 86.59 | -55047.351 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.367 | 8.482 | 14.509 | 88.22 | 83.60 | 86.56 | -522.314 eV | 0.24% | 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.