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) | 9.616 | 6.328 | 18.486 | 90.00 | 95.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.058 | 6.729 | 18.134 | 90.00 | 96.33 | 90.00 | -628.656 eV | 2.42% | Download CIF |
| MACE-OFF | P21/c (14) | 9.216 | 6.326 | 17.618 | 90.00 | 90.29 | 90.00 | -100599.320 kJ/mol | 1.96% | Download CIF |
| UMA Best | P21/c (14) | 9.624 | 6.337 | 18.512 | 90.00 | 95.37 | 90.00 | -622.936 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.576 | 6.518 | 18.906 | 90.00 | 101.69 | 90.00 | -628.560 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.443 | 5.342 | 18.585 | 90.00 | 96.94 | 90.00 | -100598.117 kJ/mol | 5.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.952 | 6.107 | 18.842 | 90.00 | 94.78 | 90.00 | -622.662 eV | 1.55% | 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.