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) | 19.540 | 8.336 | 11.399 | 90.00 | 95.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.973 | 8.658 | 10.776 | 90.00 | 99.82 | 90.00 | -1268.569 eV | 2.48% | Download CIF |
| MACE-OFF | P21/c (14) | 18.989 | 8.255 | 11.214 | 90.00 | 96.88 | 90.00 | -141513.275 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 19.546 | 8.426 | 11.484 | 90.00 | 95.32 | 90.00 | -1261.077 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.925 | 8.635 | 10.864 | 90.00 | 99.78 | 90.00 | -1268.555 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.712 | 8.066 | 11.573 | 90.00 | 97.37 | 90.00 | -141513.265 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.636 | 7.680 | 13.064 | 90.00 | 95.31 | 90.00 | -1260.844 eV | 4.55% | 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.