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) | 22.420 | 8.969 | 21.208 | 90.00 | 117.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 21.971 | 8.878 | 20.841 | 90.00 | 117.82 | 90.00 | -2493.359 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 21.614 | 9.032 | 20.756 | 90.00 | 117.22 | 90.00 | -281873.802 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 22.423 | 8.970 | 21.210 | 90.00 | 117.72 | 90.00 | -2485.536 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 21.992 | 8.591 | 21.197 | 90.00 | 118.73 | 90.00 | -2494.268 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 21.318 | 9.058 | 20.778 | 90.00 | 117.83 | 90.00 | -281873.894 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.420 | 9.964 | 20.808 | 90.00 | 113.27 | 90.00 | -2484.513 eV | 4.06% | 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.