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 (4) | 11.683 | 7.790 | 12.895 | 90.00 | 94.73 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.639 | 7.649 | 12.572 | 90.00 | 94.59 | 90.00 | -788.539 eV | 0.79% | Download CIF |
| MACE-OFF | P21 (4) | 11.516 | 7.651 | 12.810 | 90.00 | 94.99 | 90.00 | -83405.534 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21 (4) | 11.690 | 7.793 | 12.903 | 90.00 | 94.75 | 90.00 | -783.700 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 11.691 | 7.508 | 12.618 | 90.00 | 94.69 | 90.00 | -788.529 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.173 | 7.533 | 13.333 | 90.00 | 95.52 | 90.00 | -83405.524 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P21 (4) | 11.313 | 7.811 | 13.325 | 90.00 | 95.27 | 90.00 | -783.628 eV | 1.18% | 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.