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) | 13.073 | 7.006 | 13.116 | 90.00 | 93.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.699 | 7.101 | 13.008 | 90.00 | 94.36 | 90.00 | -781.690 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 12.723 | 6.731 | 13.081 | 90.00 | 95.54 | 90.00 | -98882.182 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 13.086 | 7.006 | 13.127 | 90.00 | 93.75 | 90.00 | -779.463 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.214 | 7.687 | 12.568 | 90.00 | 96.71 | 90.00 | -781.699 eV | 3.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.614 | 6.798 | 12.889 | 90.00 | 96.71 | 90.00 | -98882.182 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.217 | 7.857 | 12.691 | 90.00 | 97.61 | 90.00 | -778.933 eV | 4.01% | 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.