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) | 13.010 | 7.905 | 17.980 | 90.00 | 128.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.766 | 8.131 | 17.698 | 90.00 | 129.65 | 90.00 | -917.885 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 12.832 | 7.693 | 17.698 | 90.00 | 128.83 | 90.00 | -105549.567 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 13.018 | 7.905 | 17.989 | 90.00 | 128.74 | 90.00 | -914.814 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.755 | 8.093 | 17.759 | 90.00 | 129.66 | 90.00 | -917.876 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.852 | 7.555 | 18.075 | 90.00 | 129.34 | 90.00 | -105549.592 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.948 | 7.723 | 18.255 | 90.00 | 128.79 | 90.00 | -914.807 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.