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) | 8.598 | 11.534 | 13.406 | 90.00 | 121.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.725 | 11.220 | 13.126 | 90.00 | 120.06 | 90.00 | -791.337 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 8.519 | 11.389 | 13.331 | 90.00 | 120.94 | 90.00 | -103328.392 kJ/mol | 0.47% | Download CIF |
| UMA Best | P21/c (14) | 8.605 | 11.541 | 13.416 | 90.00 | 121.12 | 90.00 | -789.281 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.904 | 11.066 | 13.010 | 90.00 | 119.74 | 90.00 | -791.367 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.427 | 11.302 | 13.458 | 90.00 | 120.69 | 90.00 | -103328.405 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.655 | 11.619 | 13.283 | 90.00 | 120.84 | 90.00 | -789.244 eV | 0.41% | 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.