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 | Pnma (62) | 16.234 | 6.237 | 6.532 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 16.270 | 6.371 | 6.358 | 90.00 | 90.00 | 90.00 | -469.266 eV | 0.84% | Download CIF |
| MACE-OFF | Pnma (62) | 16.209 | 6.178 | 6.438 | 90.00 | 90.00 | 90.00 | -59634.370 kJ/mol | 0.42% | Download CIF |
| UMA Best | Pnma (62) | 16.234 | 6.246 | 6.535 | 90.00 | 90.00 | 90.00 | -468.048 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.320 | 16.281 | 8.538 | 90.00 | 129.77 | 90.00 | -469.348 eV | 45.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.143 | 16.208 | 8.762 | 90.00 | 132.82 | 90.00 | -59634.369 kJ/mol | 46.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.277 | 16.170 | 8.830 | 90.00 | 132.33 | 90.00 | -468.044 eV | 46.55% | 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.