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 (4) | 5.628 | 12.013 | 17.507 | 90.00 | 95.95 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.515 | 11.347 | 17.253 | 90.00 | 90.67 | 90.00 | -833.447 eV | 1.99% | Download CIF |
| MACE-OFF | P21 (4) | 5.533 | 11.667 | 17.401 | 90.00 | 96.99 | 90.00 | -104953.305 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21 (4) | 5.631 | 12.020 | 17.517 | 90.00 | 95.94 | 90.00 | -828.404 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 5.593 | 11.303 | 17.297 | 90.00 | 91.39 | 90.00 | -833.374 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.722 | 11.237 | 17.698 | 90.00 | 93.94 | 90.00 | -104953.104 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P21 (4) | 5.875 | 11.583 | 17.847 | 90.00 | 92.96 | 90.00 | -828.190 eV | 1.93% | 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.