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 | P212121 (19) | 6.394 | 11.622 | 30.739 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.332 | 11.478 | 29.954 | 90.00 | 90.00 | 90.00 | -1512.160 eV | 0.80% | Download CIF |
| MACE-OFF | P212121 (19) | 6.245 | 11.396 | 30.158 | 90.00 | 90.00 | 90.00 | -144536.076 kJ/mol | 1.03% | Download CIF |
| UMA Best | P212121 (19) | 6.368 | 11.617 | 30.565 | 90.00 | 90.00 | 90.00 | -1504.742 eV | 0.17% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.324 | 11.469 | 29.921 | 90.00 | 90.00 | 90.00 | -1512.156 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.246 | 11.378 | 30.054 | 90.00 | 90.00 | 90.00 | -144536.096 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.353 | 11.562 | 30.326 | 90.00 | 90.00 | 90.00 | -1504.732 eV | 0.42% | 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.