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) | 6.628 | 8.402 | 23.941 | 90.00 | 96.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.257 | 8.167 | 23.551 | 90.00 | 95.02 | 90.00 | -849.465 eV | 1.78% | Download CIF |
| MACE-OFF | P21/c (14) | 6.533 | 8.293 | 23.601 | 90.00 | 96.24 | 90.00 | -125765.995 kJ/mol | 0.69% | Download CIF |
| UMA | P21/c (14) | 6.555 | 8.385 | 23.817 | 90.00 | 96.36 | 90.00 | -840.317 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.311 | 8.167 | 23.168 | 90.00 | 94.87 | 90.00 | -849.380 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.528 | 8.254 | 23.372 | 90.00 | 97.36 | 90.00 | -125766.095 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 6.607 | 8.358 | 23.704 | 90.00 | 96.33 | 90.00 | -840.277 eV | 0.31% | 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.