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 (4) | 5.991 | 23.668 | 9.828 | 90.00 | 95.61 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.775 | 23.090 | 9.612 | 90.00 | 94.59 | 90.00 | -892.827 eV | 1.47% | Download CIF |
| MACE-OFF | P21 (4) | 5.858 | 22.984 | 9.664 | 90.00 | 95.65 | 90.00 | -99680.096 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21 (4) | 5.966 | 23.598 | 9.801 | 90.00 | 95.49 | 90.00 | -889.863 eV | 0.18% | Download CIF |
| GAFF+MACE | P21 (4) | 5.631 | 22.891 | 10.132 | 90.00 | 100.44 | 90.00 | -892.412 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.682 | 22.808 | 9.945 | 90.00 | 100.03 | 90.00 | -99680.014 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P21 (4) | 5.777 | 23.211 | 10.041 | 90.00 | 100.08 | 90.00 | -889.755 eV | 1.69% | 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.