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/c (14) | 3.898 | 13.531 | 14.301 | 90.00 | 90.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.909 | 13.373 | 14.120 | 90.00 | 91.07 | 90.00 | -515.065 eV | 0.47% | Download CIF |
| MACE-OFF | P21/c (14) | 3.836 | 13.390 | 14.067 | 90.00 | 91.77 | 90.00 | -74145.734 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 3.901 | 13.482 | 14.270 | 90.00 | 90.74 | 90.00 | -513.180 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.965 | 13.293 | 14.001 | 90.00 | 90.90 | 90.00 | -515.076 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.857 | 13.482 | 13.847 | 90.00 | 93.08 | 90.00 | -74145.746 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.865 | 13.436 | 14.096 | 90.00 | 90.48 | 90.00 | -513.186 eV | 0.53% | 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.