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) | 17.686 | 17.697 | 20.242 | 90.00 | 112.08 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 17.643 | 17.535 | 19.632 | 90.00 | 111.43 | 90.00 | -3878.942 eV | 0.76% | Download CIF |
| MACE-OFF | P21 (4) | 17.633 | 17.612 | 20.133 | 90.00 | 112.06 | 90.00 | -472057.256 kJ/mol | 0.22% | Download CIF |
| UMA Best | P21 (4) | 17.688 | 17.699 | 20.244 | 90.00 | 112.08 | 90.00 | -3863.870 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 17.417 | 18.597 | 18.264 | 90.00 | 110.45 | 90.00 | -3880.304 eV | 2.88% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 17.551 | 18.244 | 18.806 | 90.00 | 110.95 | 90.00 | -472056.783 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21 (4) | 17.627 | 18.433 | 19.158 | 90.00 | 111.25 | 90.00 | -3863.117 eV | 1.72% | 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.