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) | 5.862 | 28.318 | 9.457 | 90.00 | 127.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.861 | 28.073 | 9.009 | 90.00 | 122.49 | 90.00 | -859.077 eV | 1.36% | Download CIF |
| MACE-OFF | P21/c (14) | 5.567 | 28.195 | 9.115 | 90.00 | 126.01 | 90.00 | -89195.380 kJ/mol | 1.61% | Download CIF |
| UMA Best | P21/c (14) | 5.819 | 28.294 | 9.435 | 90.00 | 126.91 | 90.00 | -856.392 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.683 | 28.416 | 9.159 | 90.00 | 121.57 | 90.00 | -859.015 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.378 | 28.207 | 9.446 | 90.00 | 124.59 | 90.00 | -89195.346 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.723 | 28.439 | 9.650 | 90.00 | 124.13 | 90.00 | -856.367 eV | 1.08% | 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.