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) | 11.561 | 15.663 | 7.989 | 90.00 | 91.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.269 | 15.458 | 8.089 | 90.00 | 90.84 | 90.00 | -994.323 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 11.521 | 15.118 | 7.936 | 90.00 | 90.02 | 90.00 | -116174.664 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 11.567 | 15.669 | 7.992 | 90.00 | 91.81 | 90.00 | -989.283 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.202 | 15.417 | 8.120 | 90.00 | 90.89 | 90.00 | -994.319 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.325 | 15.201 | 7.960 | 90.00 | 92.57 | 90.00 | -116174.642 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.443 | 15.602 | 8.043 | 90.00 | 92.45 | 90.00 | -989.161 eV | 0.41% | 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.