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) | 12.797 | 10.882 | 14.126 | 90.00 | 99.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.892 | 10.789 | 13.666 | 90.00 | 98.12 | 90.00 | -1288.463 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 12.539 | 10.751 | 13.843 | 90.00 | 99.31 | 90.00 | -147417.184 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 12.799 | 10.885 | 14.130 | 90.00 | 99.09 | 90.00 | -1284.027 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.861 | 10.781 | 13.729 | 90.00 | 98.71 | 90.00 | -1288.407 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.520 | 10.649 | 13.935 | 90.00 | 100.06 | 90.00 | -147417.167 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.843 | 10.778 | 14.159 | 90.00 | 99.13 | 90.00 | -1283.824 eV | 0.26% | 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.