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 | P212121 (19) | 6.668 | 12.654 | 13.570 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 12.190 | 6.616 | 13.366 | 90.00 | 90.00 | 90.00 | -732.515 eV | 22.01% | Download CIF |
| MACE-OFF | Pnma (62) | 10.588 | 5.180 | 12.193 | 90.00 | 90.00 | 90.00 | -79862.770 kJ/mol | 21.33% | Download CIF |
| UMA | Pnma (62) | 12.646 | 6.676 | 13.524 | 90.00 | 90.00 | 90.00 | -730.324 eV | 22.87% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.432 | 12.124 | 13.143 | 90.00 | 90.00 | 90.00 | -733.403 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.355 | 12.295 | 13.341 | 90.00 | 90.00 | 90.00 | -80773.548 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 6.625 | 12.523 | 13.545 | 90.00 | 90.00 | 90.00 | -731.032 eV | 0.31% | 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.