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) | 3.774 | 11.147 | 15.005 | 90.00 | 101.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.724 | 11.278 | 14.686 | 90.00 | 103.44 | 90.00 | -400.393 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 3.707 | 10.941 | 14.652 | 90.00 | 103.11 | 90.00 | -55768.420 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 3.784 | 11.182 | 14.977 | 90.00 | 102.11 | 90.00 | -398.339 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.727 | 11.455 | 14.202 | 90.00 | 100.50 | 90.00 | -400.362 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.747 | 10.852 | 14.508 | 90.00 | 103.46 | 90.00 | -55768.423 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.949 | 11.192 | 14.266 | 90.00 | 101.88 | 90.00 | -398.206 eV | 1.67% | 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.