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) | 6.827 | 8.827 | 23.345 | 90.00 | 96.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.843 | 8.348 | 22.761 | 90.00 | 99.21 | 90.00 | -932.751 eV | 1.59% | Download CIF |
| MACE-OFF | P21/c (14) | 6.544 | 8.848 | 22.995 | 90.00 | 95.67 | 90.00 | -110170.875 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 6.828 | 8.832 | 23.360 | 90.00 | 96.67 | 90.00 | -928.194 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.840 | 8.342 | 22.932 | 90.00 | 100.65 | 90.00 | -932.727 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.495 | 8.899 | 23.019 | 90.00 | 95.93 | 90.00 | -110170.895 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.757 | 8.717 | 23.722 | 90.00 | 97.78 | 90.00 | -928.124 eV | 0.75% | 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.