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) | 3.908 | 13.780 | 15.553 | 90.00 | 99.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.946 | 13.881 | 15.324 | 90.00 | 101.66 | 90.00 | -525.173 eV | 0.76% | Download CIF |
| MACE-OFF | P21/c (14) | 3.729 | 14.185 | 15.299 | 90.00 | 96.05 | 90.00 | -82321.237 kJ/mol | 1.81% | Download CIF |
| UMA Best | P21/c (14) | 3.910 | 13.792 | 15.566 | 90.00 | 99.16 | 90.00 | -523.276 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.685 | 14.660 | 15.273 | 90.00 | 98.47 | 90.00 | -525.169 eV | 2.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.725 | 14.020 | 15.769 | 90.00 | 100.59 | 90.00 | -82320.947 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.874 | 14.298 | 15.604 | 90.00 | 99.97 | 90.00 | -523.196 eV | 0.90% | 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.