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) | 9.660 | 10.661 | 21.232 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.518 | 10.369 | 21.081 | 90.00 | 90.00 | 90.00 | -1492.578 eV | 0.82% | Download CIF |
| MACE-OFF | P212121 (19) | 9.391 | 10.582 | 21.023 | 90.00 | 90.00 | 90.00 | -166428.621 kJ/mol | 0.75% | Download CIF |
| UMA Best | P212121 (19) | 9.661 | 10.664 | 21.239 | 90.00 | 90.00 | 90.00 | -1485.501 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.513 | 10.363 | 21.072 | 90.00 | 90.00 | 90.00 | -1492.579 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.356 | 10.595 | 20.996 | 90.00 | 90.00 | 90.00 | -166428.612 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.626 | 10.669 | 21.183 | 90.00 | 90.00 | 90.00 | -1485.487 eV | 0.11% | 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.