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) | 14.237 | 13.520 | 11.581 | 90.00 | 113.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.075 | 13.398 | 11.462 | 90.00 | 113.38 | 90.00 | -1426.490 eV | 0.52% | Download CIF |
| MACE-OFF | P21/c (14) | 13.801 | 13.271 | 11.329 | 90.00 | 113.11 | 90.00 | -172684.952 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 14.239 | 13.522 | 11.583 | 90.00 | 113.52 | 90.00 | -1421.714 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.109 | 12.200 | 11.430 | 90.00 | 111.58 | 90.00 | -1425.492 eV | 3.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.993 | 12.700 | 11.719 | 90.00 | 111.40 | 90.00 | -172683.687 kJ/mol | 2.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.525 | 12.323 | 11.971 | 90.00 | 108.18 | 90.00 | -1419.777 eV | 4.04% | 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.