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) | 8.692 | 10.973 | 14.615 | 90.00 | 112.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.424 | 10.729 | 14.244 | 90.00 | 121.51 | 90.00 | -874.656 eV | 3.00% | Download CIF |
| MACE-OFF | P21/c (14) | 8.344 | 10.799 | 14.463 | 90.00 | 114.32 | 90.00 | -91494.491 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 8.717 | 11.009 | 14.628 | 90.00 | 112.83 | 90.00 | -870.430 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.831 | 10.873 | 14.647 | 90.00 | 118.65 | 90.00 | -874.127 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.399 | 11.040 | 14.491 | 90.00 | 117.71 | 90.00 | -91494.343 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.963 | 11.016 | 14.611 | 90.00 | 117.51 | 90.00 | -870.190 eV | 1.02% | 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.