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) | 5.611 | 8.473 | 29.449 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.362 | 8.410 | 28.946 | 90.00 | 90.00 | 90.00 | -960.323 eV | 1.15% | Download CIF |
| MACE-OFF | P212121 (19) | 5.392 | 8.246 | 28.743 | 90.00 | 90.00 | 90.00 | -110299.052 kJ/mol | 1.49% | Download CIF |
| UMA Best | P212121 (19) | 5.524 | 8.451 | 29.426 | 90.00 | 90.00 | 90.00 | -955.550 eV | 0.32% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.454 | 8.344 | 28.665 | 90.00 | 90.00 | 90.00 | -960.238 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.428 | 8.223 | 28.587 | 90.00 | 90.00 | 90.00 | -110299.032 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.546 | 8.437 | 29.336 | 90.00 | 90.00 | 90.00 | -955.468 eV | 0.33% | 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.