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) | 6.585 | 10.448 | 21.375 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.579 | 10.618 | 20.083 | 90.00 | 90.00 | 90.00 | -1081.261 eV | 1.30% | Download CIF |
| MACE-OFF | P212121 (19) | 6.460 | 10.338 | 20.735 | 90.00 | 90.00 | 90.00 | -106630.925 kJ/mol | 0.99% | Download CIF |
| UMA Best | P212121 (19) | 6.587 | 10.451 | 21.381 | 90.00 | 90.00 | 90.00 | -1073.930 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.569 | 10.628 | 20.076 | 90.00 | 90.00 | 90.00 | -1081.260 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.431 | 10.521 | 20.486 | 90.00 | 90.00 | 90.00 | -106630.934 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.557 | 10.648 | 21.085 | 90.00 | 90.00 | 90.00 | -1073.906 eV | 0.62% | 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.