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 (4) | 7.890 | 11.472 | 12.935 | 90.00 | 91.54 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.785 | 11.199 | 12.642 | 90.00 | 92.22 | 90.00 | -779.329 eV | 1.06% | Download CIF |
| MACE-OFF | P21 (4) | 7.797 | 11.325 | 12.799 | 90.00 | 91.70 | 90.00 | -97611.036 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21 (4) | 7.894 | 11.477 | 12.943 | 90.00 | 91.56 | 90.00 | -776.470 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 7.852 | 11.106 | 12.483 | 90.00 | 93.51 | 90.00 | -779.303 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.776 | 11.252 | 12.701 | 90.00 | 91.29 | 90.00 | -97611.008 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21 (4) | 7.912 | 11.440 | 13.006 | 90.00 | 90.60 | 90.00 | -776.379 eV | 0.27% | 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.