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) | 8.521 | 7.596 | 23.891 | 90.00 | 100.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.273 | 7.608 | 23.898 | 90.00 | 100.89 | 90.00 | -1002.028 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 8.413 | 7.412 | 23.005 | 90.00 | 99.57 | 90.00 | -110404.369 kJ/mol | 1.36% | Download CIF |
| UMA | P21/c (14) | 8.481 | 7.530 | 23.649 | 90.00 | 100.26 | 90.00 | -999.104 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.229 | 7.631 | 23.916 | 90.00 | 101.15 | 90.00 | -1002.084 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.416 | 7.407 | 22.795 | 90.00 | 100.10 | 90.00 | -110404.411 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 8.509 | 7.516 | 23.607 | 90.00 | 100.43 | 90.00 | -999.034 eV | 0.45% | 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.