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) | 12.225 | 10.499 | 17.416 | 90.00 | 119.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.724 | 10.537 | 18.339 | 90.00 | 120.03 | 90.00 | -1306.333 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 12.126 | 10.264 | 17.089 | 90.00 | 119.52 | 90.00 | -131096.490 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 12.238 | 10.504 | 17.426 | 90.00 | 119.61 | 90.00 | -1305.266 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.906 | 10.462 | 18.241 | 90.00 | 121.17 | 90.00 | -1306.012 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.763 | 10.367 | 17.610 | 90.00 | 120.62 | 90.00 | -131096.374 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.863 | 10.634 | 17.934 | 90.00 | 120.55 | 90.00 | -1305.186 eV | 1.29% | 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.