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) | 8.920 | 11.509 | 13.784 | 90.00 | 99.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.114 | 10.141 | 12.223 | 90.00 | 104.12 | 90.00 | -898.736 eV | 4.67% | Download CIF |
| MACE-OFF | P21/c (14) | 8.639 | 10.712 | 11.382 | 90.00 | 105.86 | 90.00 | -117091.861 kJ/mol | 5.18% | Download CIF |
| UMA Best | P21/c (14) | 8.914 | 11.498 | 13.775 | 90.00 | 99.43 | 90.00 | -893.524 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.113 | 10.141 | 12.226 | 90.00 | 104.10 | 90.00 | -898.735 eV | 4.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.922 | 10.842 | 13.208 | 90.00 | 102.43 | 90.00 | -118277.960 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.978 | 11.340 | 13.383 | 90.00 | 101.41 | 90.00 | -893.666 eV | 1.03% | 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.