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) | 6.098 | 8.780 | 11.414 | 90.00 | 103.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.425 | 8.340 | 11.283 | 90.00 | 109.93 | 90.00 | -400.836 eV | 2.55% | Download CIF |
| MACE-OFF | P21/c (14) | 6.065 | 8.743 | 11.391 | 90.00 | 104.30 | 90.00 | -55768.546 kJ/mol | 0.31% | Download CIF |
| UMA Best | P21/c (14) | 6.096 | 8.798 | 11.424 | 90.00 | 103.25 | 90.00 | -398.292 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.460 | 11.008 | 12.717 | 90.00 | 94.75 | 90.00 | -400.072 eV | 11.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.260 | 10.140 | 13.566 | 90.00 | 94.91 | 90.00 | -55768.227 kJ/mol | 11.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.536 | 10.645 | 13.122 | 90.00 | 92.80 | 90.00 | -398.208 eV | 11.26% | 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.