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) | 11.366 | 13.472 | 7.484 | 90.00 | 94.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.801 | 13.273 | 7.301 | 90.00 | 93.20 | 90.00 | -805.867 eV | 1.61% | Download CIF |
| MACE-OFF | P21/c (14) | 11.140 | 13.202 | 7.347 | 90.00 | 94.35 | 90.00 | -85483.260 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 11.373 | 13.478 | 7.486 | 90.00 | 94.55 | 90.00 | -802.829 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.266 | 13.033 | 7.287 | 90.00 | 91.53 | 90.00 | -805.529 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.281 | 13.119 | 7.339 | 90.00 | 92.75 | 90.00 | -85483.164 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.417 | 13.288 | 7.628 | 90.00 | 92.71 | 90.00 | -802.774 eV | 0.80% | 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.