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) | 6.049 | 7.720 | 14.687 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.507 | 7.511 | 14.210 | 90.00 | 90.00 | 90.00 | -434.477 eV | 2.49% | Download CIF |
| MACE-OFF | P212121 (19) | 5.771 | 7.558 | 14.276 | 90.00 | 90.00 | 90.00 | -47419.329 kJ/mol | 1.58% | Download CIF |
| UMA Best | P212121 (19) | 6.056 | 7.727 | 14.698 | 90.00 | 90.00 | 90.00 | -433.445 eV | 0.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.642 | 7.960 | 13.993 | 90.00 | 90.00 | 90.00 | -434.348 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.732 | 7.911 | 13.933 | 90.00 | 90.00 | 90.00 | -47419.041 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.006 | 8.194 | 14.520 | 90.00 | 90.00 | 90.00 | -433.024 eV | 1.33% | 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.