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) | 9.928 | 10.890 | 16.021 | 90.00 | 90.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.251 | 11.426 | 15.973 | 90.00 | 92.22 | 90.00 | -1110.292 eV | 2.12% | Download CIF |
| MACE-OFF | P21/c (14) | 9.627 | 10.616 | 15.938 | 90.00 | 90.06 | 90.00 | -108071.297 kJ/mol | 1.10% | Download CIF |
| UMA | P21/c (14) | 9.917 | 10.856 | 15.914 | 90.00 | 90.78 | 90.00 | -1106.687 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.777 | 11.092 | 15.852 | 90.00 | 90.28 | 90.00 | -1109.902 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.430 | 10.655 | 15.902 | 90.00 | 90.99 | 90.00 | -108071.399 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 9.918 | 10.831 | 15.963 | 90.00 | 90.68 | 90.00 | -1106.540 eV | 0.20% | 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.