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) | 3.593 | 9.095 | 7.635 | 90.00 | 113.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.504 | 9.124 | 7.454 | 90.00 | 114.17 | 90.00 | -161.045 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 3.556 | 9.529 | 6.642 | 90.00 | 113.00 | 90.00 | -24404.914 kJ/mol | 3.15% | Download CIF |
| UMA | P21/c (14) | 3.631 | 9.155 | 7.616 | 90.00 | 113.85 | 90.00 | -160.447 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.436 | 8.922 | 7.533 | 90.00 | 112.90 | 90.00 | -161.032 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.303 | 8.703 | 8.110 | 90.00 | 109.33 | 90.00 | -24404.550 kJ/mol | 3.46% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 3.613 | 9.025 | 7.686 | 90.00 | 112.95 | 90.00 | -160.432 eV | 0.36% | 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.