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) | 11.655 | 6.088 | 11.803 | 90.00 | 109.92 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.366 | 6.017 | 11.392 | 90.00 | 109.95 | 90.00 | -543.051 eV | 1.19% | Download CIF |
| MACE-OFF | P21 (4) | 11.368 | 5.970 | 11.531 | 90.00 | 110.06 | 90.00 | -58285.586 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21 (4) | 11.627 | 6.075 | 11.781 | 90.00 | 110.01 | 90.00 | -541.053 eV | 0.11% | Download CIF |
| GAFF+MACE | P21 (4) | 11.273 | 6.108 | 11.715 | 90.00 | 111.95 | 90.00 | -542.946 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.451 | 5.950 | 11.454 | 90.00 | 111.91 | 90.00 | -58285.583 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21 (4) | 11.815 | 6.101 | 11.847 | 90.00 | 113.09 | 90.00 | -540.948 eV | 0.62% | 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.