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) | 11.472 | 9.297 | 17.669 | 90.00 | 127.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.644 | 8.951 | 17.569 | 90.00 | 131.15 | 90.00 | -984.676 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 11.280 | 8.881 | 17.363 | 90.00 | 127.66 | 90.00 | -116161.355 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 11.404 | 9.192 | 17.610 | 90.00 | 127.87 | 90.00 | -977.950 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.703 | 8.911 | 17.574 | 90.00 | 131.16 | 90.00 | -984.660 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.397 | 8.846 | 17.383 | 90.00 | 129.25 | 90.00 | -116161.387 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.844 | 9.078 | 17.943 | 90.00 | 131.05 | 90.00 | -977.780 eV | 1.50% | 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.