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) | 13.562 | 11.875 | 10.831 | 90.00 | 93.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.430 | 11.453 | 10.690 | 90.00 | 92.85 | 90.00 | -1147.311 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 12.586 | 11.405 | 10.185 | 90.00 | 95.06 | 90.00 | -114955.571 kJ/mol | 3.02% | Download CIF |
| UMA Best | P21/c (14) | 13.556 | 11.872 | 10.829 | 90.00 | 93.22 | 90.00 | -1148.746 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.298 | 11.520 | 10.776 | 90.00 | 93.08 | 90.00 | -1147.238 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.191 | 11.742 | 10.709 | 90.00 | 94.49 | 90.00 | -116243.955 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.468 | 11.820 | 10.795 | 90.00 | 93.25 | 90.00 | -1148.732 eV | 0.25% | 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.