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) | 7.106 | 10.211 | 13.037 | 90.00 | 114.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.088 | 10.116 | 12.996 | 90.00 | 114.72 | 90.00 | -576.432 eV | 0.25% | Download CIF |
| MACE-OFF | P21/c (14) | 7.056 | 10.262 | 12.557 | 90.00 | 116.09 | 90.00 | -60426.889 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 7.114 | 10.180 | 13.043 | 90.00 | 114.84 | 90.00 | -575.260 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.023 | 10.120 | 13.371 | 90.00 | 114.87 | 90.00 | -576.323 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.813 | 10.153 | 13.394 | 90.00 | 116.07 | 90.00 | -60426.659 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.189 | 10.046 | 13.180 | 90.00 | 115.91 | 90.00 | -575.074 eV | 0.76% | 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.