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 | Pna21 (33) | 15.734 | 7.050 | 9.911 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 15.670 | 7.253 | 9.507 | 90.00 | 90.00 | 90.00 | -748.022 eV | 1.23% | Download CIF |
| MACE-OFF | Pna21 (33) | 15.603 | 6.864 | 9.782 | 90.00 | 90.00 | 90.00 | -84802.779 kJ/mol | 0.79% | Download CIF |
| UMA Best | Pna21 (33) | 15.741 | 7.050 | 9.917 | 90.00 | 90.00 | 90.00 | -745.666 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 16.055 | 7.126 | 9.502 | 90.00 | 90.00 | 90.00 | -747.433 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 16.160 | 6.816 | 9.584 | 90.00 | 90.00 | 90.00 | -84802.550 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | Pna21 (33) | 16.364 | 7.128 | 9.723 | 90.00 | 90.00 | 90.00 | -745.127 eV | 1.17% | 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.