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) | 12.508 | 8.356 | 18.205 | 90.00 | 96.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.487 | 8.031 | 19.078 | 90.00 | 98.75 | 90.00 | -1220.724 eV | 3.04% | Download CIF |
| MACE-OFF | P21/c (14) | 12.240 | 8.154 | 17.861 | 90.00 | 95.97 | 90.00 | -140811.865 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 12.434 | 8.349 | 18.182 | 90.00 | 95.92 | 90.00 | -1215.619 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.409 | 8.080 | 19.032 | 90.00 | 98.57 | 90.00 | -1220.764 eV | 2.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.210 | 8.184 | 17.772 | 90.00 | 95.65 | 90.00 | -140811.866 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.400 | 8.433 | 17.842 | 90.00 | 94.84 | 90.00 | -1215.582 eV | 0.76% | 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.