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) | 6.364 | 5.159 | 14.299 | 90.00 | 98.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.433 | 5.191 | 14.213 | 90.00 | 99.95 | 90.00 | -288.824 eV | 0.49% | Download CIF |
| MACE-OFF | P21/c (14) | 6.460 | 4.841 | 13.775 | 90.00 | 97.43 | 90.00 | -54555.371 kJ/mol | 2.02% | Download CIF |
| UMA Best | P21/c (14) | 6.428 | 5.215 | 14.346 | 90.00 | 98.79 | 90.00 | -288.167 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.536 | 5.151 | 14.233 | 90.00 | 101.84 | 90.00 | -288.822 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.544 | 4.756 | 13.818 | 90.00 | 97.88 | 90.00 | -54555.372 kJ/mol | 2.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.458 | 5.260 | 14.244 | 90.00 | 98.30 | 90.00 | -288.170 eV | 0.68% | 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.