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) | 21.040 | 7.996 | 11.801 | 90.00 | 102.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 21.764 | 7.773 | 11.335 | 90.00 | 97.47 | 90.00 | -1260.609 eV | 2.15% | Download CIF |
| MACE-OFF Best | P21/c (14) | 21.021 | 7.991 | 11.794 | 90.00 | 102.34 | 90.00 | -195970.330 kJ/mol | 0.04% | Download CIF |
| UMA | P21/c (14) | 21.053 | 8.014 | 11.836 | 90.00 | 102.34 | 90.00 | -1258.788 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 21.772 | 7.770 | 11.336 | 90.00 | 97.63 | 90.00 | -1260.600 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 21.332 | 7.868 | 11.395 | 90.00 | 100.05 | 90.00 | -195970.401 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.337 | 7.969 | 11.632 | 90.00 | 100.37 | 90.00 | -1258.653 eV | 0.72% | 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.