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/m (11) | 5.523 | 6.148 | 10.832 | 90.00 | 102.68 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 5.437 | 6.444 | 10.617 | 90.00 | 104.79 | 90.00 | -226.715 eV | 1.59% | Download CIF |
| MACE-OFF Best | P21/m (11) | 5.510 | 6.117 | 10.831 | 90.00 | 102.87 | 90.00 | -35868.329 kJ/mol | 0.15% | Download CIF |
| UMA | P21/m (11) | 5.523 | 6.323 | 10.935 | 90.00 | 102.17 | 90.00 | -226.395 eV | 0.68% | Download CIF |
| GAFF+MACE | P21/m (11) | 5.444 | 6.542 | 10.615 | 90.00 | 104.72 | 90.00 | -226.672 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21/m (11) | 5.536 | 6.080 | 10.798 | 90.00 | 102.92 | 90.00 | -35868.293 kJ/mol | 0.30% | Download CIF |
| GAFF+UMA | P21/m (11) | 5.599 | 6.345 | 10.823 | 90.00 | 101.50 | 90.00 | -226.353 eV | 0.88% | 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.