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) | 11.151 | 4.595 | 14.707 | 90.00 | 106.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.328 | 4.686 | 14.906 | 90.00 | 112.20 | 90.00 | -485.170 eV | 2.34% | Download CIF |
| MACE-OFF | P21/c (14) | 10.772 | 4.707 | 14.349 | 90.00 | 111.87 | 90.00 | -63716.458 kJ/mol | 1.90% | Download CIF |
| UMA Best | P21/c (14) | 11.108 | 4.589 | 14.713 | 90.00 | 106.62 | 90.00 | -485.016 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.341 | 4.693 | 14.990 | 90.00 | 113.20 | 90.00 | -485.178 eV | 2.53% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.773 | 4.689 | 14.279 | 90.00 | 111.48 | 90.00 | -63716.466 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P21 (4) | 10.991 | 4.429 | 15.336 | 90.00 | 108.64 | 90.00 | -485.011 eV | 1.78% | 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.