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) | 9.826 | 6.529 | 11.721 | 90.00 | 113.74 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.678 | 6.431 | 11.577 | 90.00 | 113.62 | 90.00 | -472.428 eV | 0.72% | Download CIF |
| MACE-OFF | P21 (4) | 9.704 | 6.522 | 11.677 | 90.00 | 113.80 | 90.00 | -66097.468 kJ/mol | 0.29% | Download CIF |
| UMA Best | P21 (4) | 9.848 | 6.557 | 11.793 | 90.00 | 113.84 | 90.00 | -469.227 eV | 0.22% | Download CIF |
| GAFF+MACE | P21 (4) | 9.627 | 6.419 | 11.515 | 90.00 | 113.05 | 90.00 | -472.423 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.578 | 6.546 | 11.310 | 90.00 | 111.24 | 90.00 | -66097.408 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21 (4) | 9.881 | 6.547 | 11.619 | 90.00 | 111.77 | 90.00 | -469.145 eV | 0.47% | 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.