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) | 13.219 | 8.155 | 16.310 | 90.00 | 120.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.651 | 7.907 | 16.268 | 90.00 | 119.93 | 90.00 | -954.160 eV | 1.34% | Download CIF |
| MACE-OFF | P21/c (14) | 13.747 | 8.043 | 16.874 | 90.00 | 124.02 | 90.00 | -195104.632 kJ/mol | 1.78% | Download CIF |
| UMA Best | P21/c (14) | 13.376 | 8.283 | 16.435 | 90.00 | 120.62 | 90.00 | -951.115 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.711 | 8.055 | 13.071 | 90.00 | 116.27 | 90.00 | -952.572 eV | 4.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.789 | 8.144 | 14.984 | 90.00 | 118.60 | 90.00 | -195103.062 kJ/mol | 3.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.051 | 8.405 | 15.213 | 90.00 | 120.23 | 90.00 | -949.383 eV | 3.99% | 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.