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) | 5.910 | 13.520 | 10.636 | 90.00 | 92.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.670 | 13.057 | 10.153 | 90.00 | 90.88 | 90.00 | -562.454 eV | 2.15% | Download CIF |
| MACE-OFF | P21/c (14) | 5.661 | 13.330 | 10.332 | 90.00 | 92.07 | 90.00 | -74392.073 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21/c (14) | 5.914 | 13.529 | 10.644 | 90.00 | 92.39 | 90.00 | -558.106 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.679 | 13.055 | 10.086 | 90.00 | 91.41 | 90.00 | -562.451 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.676 | 13.286 | 10.286 | 90.00 | 92.29 | 90.00 | -74392.076 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.912 | 13.562 | 10.640 | 90.00 | 92.33 | 90.00 | -558.087 eV | 0.07% | 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.