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) | 6.846 | 11.548 | 29.618 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.662 | 11.265 | 29.167 | 90.00 | 90.00 | 90.00 | -1602.908 eV | 1.11% | Download CIF |
| MACE-OFF | P212121 (19) | 6.727 | 11.334 | 29.607 | 90.00 | 90.00 | 90.00 | -172724.133 kJ/mol | 0.60% | Download CIF |
| UMA Best | P212121 (19) | 6.848 | 11.551 | 29.628 | 90.00 | 90.00 | 90.00 | -1598.502 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.616 | 11.365 | 29.595 | 90.00 | 90.00 | 90.00 | -1602.630 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.730 | 11.417 | 29.621 | 90.00 | 90.00 | 90.00 | -172724.026 kJ/mol | 0.47% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.807 | 11.654 | 29.738 | 90.00 | 90.00 | 90.00 | -1598.291 eV | 0.32% | 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.