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) | 9.686 | 11.368 | 9.976 | 90.00 | 98.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.625 | 11.215 | 10.370 | 90.00 | 103.95 | 90.00 | -681.453 eV | 3.19% | Download CIF |
| MACE-OFF | P21/c (14) | 9.274 | 11.146 | 10.088 | 90.00 | 97.20 | 90.00 | -96788.729 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 9.679 | 11.380 | 9.971 | 90.00 | 98.54 | 90.00 | -678.078 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.272 | 11.114 | 10.704 | 90.00 | 102.25 | 90.00 | -681.588 eV | 4.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.332 | 10.835 | 9.953 | 90.00 | 94.29 | 90.00 | -96788.781 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.530 | 11.012 | 9.862 | 90.00 | 94.29 | 90.00 | -677.994 eV | 1.39% | 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.