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 | P-1 (2) | 7.458 | 9.955 | 10.405 | 91.14 | 90.18 | 96.75 | - | - | Download CIF |
| MACE | P-1 (2) | 7.600 | 9.886 | 9.941 | 86.51 | 87.95 | 85.09 | -521.069 eV | 2.89% | Download CIF |
| MACE-OFF | P-1 (2) | 7.310 | 9.868 | 10.143 | 91.24 | 90.21 | 97.73 | -64061.741 kJ/mol | 1.00% | Download CIF |
| UMA Best | P-1 (2) | 7.462 | 9.962 | 10.412 | 91.14 | 90.13 | 96.78 | -518.724 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.155 | 9.146 | 10.144 | 89.52 | 88.19 | 82.80 | -521.154 eV | 4.96% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.870 | 8.792 | 10.422 | 90.07 | 93.90 | 92.24 | -64061.781 kJ/mol | 3.76% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.894 | 9.444 | 10.270 | 88.60 | 84.26 | 89.51 | -518.635 eV | 3.50% | 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.