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) | 5.440 | 16.270 | 15.296 | 90.00 | 109.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.704 | 15.368 | 14.993 | 90.00 | 111.89 | 90.00 | -875.342 eV | 2.28% | Download CIF |
| MACE-OFF | P21/c (14) | 5.654 | 15.119 | 15.202 | 90.00 | 111.08 | 90.00 | -101425.299 kJ/mol | 2.08% | Download CIF |
| UMA Best | P21/c (14) | 5.437 | 16.338 | 15.182 | 90.00 | 109.70 | 90.00 | -871.708 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.766 | 15.102 | 14.994 | 90.00 | 112.06 | 90.00 | -875.358 eV | 2.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.798 | 14.873 | 15.361 | 90.00 | 112.05 | 90.00 | -101425.260 kJ/mol | 2.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.808 | 15.806 | 15.168 | 90.00 | 108.05 | 90.00 | -871.526 eV | 1.88% | 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.