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) | 9.149 | 14.006 | 7.028 | 90.00 | 97.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.913 | 13.531 | 7.288 | 90.00 | 98.49 | 90.00 | -624.410 eV | 1.71% | Download CIF |
| MACE-OFF | P21/c (14) | 8.792 | 13.367 | 6.606 | 90.00 | 96.37 | 90.00 | -70468.438 kJ/mol | 2.52% | Download CIF |
| UMA Best | P21/c (14) | 9.102 | 13.867 | 6.990 | 90.00 | 97.51 | 90.00 | -623.931 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.817 | 13.512 | 7.373 | 90.00 | 98.25 | 90.00 | -624.390 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.845 | 13.390 | 6.669 | 90.00 | 96.20 | 90.00 | -70468.405 kJ/mol | 2.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.022 | 13.790 | 7.033 | 90.00 | 96.73 | 90.00 | -623.864 eV | 0.57% | 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.