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) | 6.960 | 25.550 | 9.257 | 90.00 | 123.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.155 | 25.800 | 9.248 | 90.00 | 126.29 | 90.00 | -933.644 eV | 0.89% | Download CIF |
| MACE-OFF | P21/c (14) | 6.828 | 24.814 | 9.302 | 90.00 | 124.96 | 90.00 | -113766.486 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 6.961 | 25.565 | 9.260 | 90.00 | 123.63 | 90.00 | -929.862 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.340 | 25.479 | 9.585 | 90.00 | 129.00 | 90.00 | -933.516 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.947 | 24.501 | 9.099 | 90.00 | 123.87 | 90.00 | -113766.457 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.412 | 25.123 | 9.222 | 90.00 | 123.99 | 90.00 | -929.795 eV | 1.46% | 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.