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 | P-1 (2) | 8.587 | 8.636 | 8.746 | 80.04 | 64.67 | 85.18 | - | - | Download CIF |
| MACE | P-1 (2) | 7.929 | 8.502 | 8.634 | 84.87 | 63.73 | 75.75 | -400.315 eV | 3.16% | Download CIF |
| MACE-OFF | P-1 (2) | 8.336 | 8.529 | 8.665 | 65.70 | 78.97 | 85.22 | -49729.810 kJ/mol | 3.50% | Download CIF |
| UMA Best | P-1 (2) | 8.602 | 8.646 | 8.750 | 80.01 | 64.77 | 85.26 | -398.117 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.870 | 8.619 | 8.671 | 84.84 | 74.71 | 63.32 | -400.334 eV | 4.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.078 | 8.595 | 8.716 | 66.37 | 84.30 | 77.78 | -49729.755 kJ/mol | 4.89% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.295 | 8.751 | 8.866 | 66.20 | 83.02 | 78.16 | -398.069 eV | 4.65% | 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.