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 | Cc (9) | 29.145 | 4.376 | 9.034 | 90.00 | 91.95 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 30.410 | 3.995 | 8.854 | 90.00 | 94.40 | 90.00 | -780.305 eV | 2.73% | Download CIF |
| MACE-OFF | Cc (9) | 28.662 | 4.272 | 8.855 | 90.00 | 91.10 | 90.00 | -98503.116 kJ/mol | 1.08% | Download CIF |
| UMA Best | Cc (9) | 29.371 | 4.343 | 8.923 | 90.00 | 91.86 | 90.00 | -778.714 eV | 0.47% | Download CIF |
| GAFF+MACE | Cc (9) | 29.999 | 4.135 | 8.783 | 90.00 | 92.74 | 90.00 | -780.204 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 29.649 | 4.284 | 8.845 | 90.00 | 92.58 | 90.00 | -98502.968 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | Cc (9) | 29.590 | 4.325 | 8.895 | 90.00 | 92.00 | 90.00 | -778.656 eV | 0.71% | 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.