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) | 6.940 | 16.118 | 10.419 | 90.00 | 104.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.218 | 15.684 | 10.632 | 90.00 | 105.83 | 90.00 | -779.688 eV | 1.57% | Download CIF |
| MACE-OFF | P21/c (14) | 6.899 | 15.999 | 10.231 | 90.00 | 108.13 | 90.00 | -87221.876 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 6.941 | 16.126 | 10.425 | 90.00 | 104.62 | 90.00 | -777.972 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.195 | 15.704 | 10.652 | 90.00 | 105.50 | 90.00 | -779.685 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.872 | 16.085 | 10.201 | 90.00 | 107.86 | 90.00 | -87221.868 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.812 | 16.247 | 10.421 | 90.00 | 102.39 | 90.00 | -777.947 eV | 0.65% | 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.