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 | P2/c (13) | 14.299 | 8.978 | 15.072 | 90.00 | 109.27 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 14.271 | 8.647 | 15.112 | 90.00 | 110.59 | 90.00 | -1273.645 eV | 0.81% | Download CIF |
| MACE-OFF | P2/c (13) | 13.916 | 8.891 | 14.821 | 90.00 | 110.73 | 90.00 | -121202.049 kJ/mol | 1.02% | Download CIF |
| UMA Best | P2/c (13) | 14.302 | 8.981 | 15.076 | 90.00 | 109.28 | 90.00 | -1269.742 eV | 0.01% | Download CIF |
| GAFF+MACE | P2/c (13) | 13.838 | 8.945 | 15.041 | 90.00 | 110.28 | 90.00 | -1273.257 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 13.738 | 9.035 | 14.826 | 90.00 | 110.01 | 90.00 | -121201.906 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P2/c (13) | 13.930 | 9.104 | 15.095 | 90.00 | 109.65 | 90.00 | -1269.557 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.