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) | 5.556 | 25.565 | 11.983 | 90.00 | 104.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.426 | 25.074 | 11.387 | 90.00 | 105.80 | 90.00 | -1075.255 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 5.410 | 25.282 | 11.379 | 90.00 | 106.31 | 90.00 | -116423.118 kJ/mol | 1.64% | Download CIF |
| UMA Best | P21/c (14) | 5.531 | 25.364 | 11.738 | 90.00 | 104.51 | 90.00 | -1071.214 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.374 | 25.428 | 11.473 | 90.00 | 104.63 | 90.00 | -1074.845 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.432 | 25.257 | 11.440 | 90.00 | 106.25 | 90.00 | -116423.072 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.573 | 25.410 | 11.668 | 90.00 | 105.88 | 90.00 | -1071.191 eV | 0.73% | 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.