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) | 11.981 | 9.896 | 12.556 | 90.00 | 114.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.909 | 9.831 | 12.647 | 90.00 | 117.16 | 90.00 | -915.555 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 11.833 | 9.720 | 12.458 | 90.00 | 114.84 | 90.00 | -101949.780 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 11.983 | 9.900 | 12.561 | 90.00 | 114.97 | 90.00 | -911.714 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.895 | 9.753 | 13.226 | 90.00 | 120.48 | 90.00 | -915.616 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.685 | 9.692 | 12.937 | 90.00 | 116.90 | 90.00 | -101949.722 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.992 | 9.825 | 13.064 | 90.00 | 117.44 | 90.00 | -911.648 eV | 1.04% | 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.