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) | 6.099 | 16.887 | 5.588 | 90.00 | 117.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.135 | 16.476 | 5.606 | 90.00 | 115.68 | 90.00 | -323.703 eV | 0.69% | Download CIF |
| MACE-OFF | P21/c (14) | 6.014 | 16.840 | 5.513 | 90.00 | 117.17 | 90.00 | -47044.563 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21/c (14) | 6.140 | 17.010 | 5.612 | 90.00 | 117.15 | 90.00 | -323.136 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.012 | 17.167 | 5.416 | 90.00 | 113.97 | 90.00 | -323.714 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.044 | 17.468 | 5.491 | 90.00 | 116.68 | 90.00 | -47044.591 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.096 | 17.250 | 5.541 | 90.00 | 115.76 | 90.00 | -323.072 eV | 0.64% | 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.