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) | 6.413 | 8.767 | 15.832 | 90.00 | 97.84 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.342 | 8.699 | 15.661 | 90.00 | 97.14 | 90.00 | -579.043 eV | 0.56% | Download CIF |
| MACE-OFF | P21 (4) | 6.285 | 8.476 | 15.724 | 90.00 | 98.14 | 90.00 | -69428.619 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21 (4) | 6.424 | 8.780 | 15.868 | 90.00 | 97.85 | 90.00 | -576.560 eV | 0.09% | Download CIF |
| GAFF+MACE | P21 (4) | 6.332 | 8.624 | 15.652 | 90.00 | 96.85 | 90.00 | -579.025 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.301 | 8.522 | 15.557 | 90.00 | 99.29 | 90.00 | -69428.622 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21 (4) | 6.477 | 8.966 | 15.750 | 90.00 | 99.95 | 90.00 | -576.521 eV | 0.83% | 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.