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) | 7.434 | 27.521 | 7.500 | 90.00 | 115.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.313 | 27.055 | 7.338 | 90.00 | 115.53 | 90.00 | -867.129 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 7.248 | 26.387 | 7.495 | 90.00 | 117.78 | 90.00 | -91485.302 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 7.427 | 27.479 | 7.494 | 90.00 | 115.91 | 90.00 | -862.516 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.153 | 27.115 | 7.351 | 90.00 | 115.52 | 90.00 | -867.084 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.197 | 26.479 | 7.493 | 90.00 | 117.87 | 90.00 | -91485.283 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.257 | 27.096 | 7.511 | 90.00 | 116.66 | 90.00 | -862.503 eV | 0.75% | 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.