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) | 6.548 | 9.896 | 19.299 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.480 | 9.574 | 18.631 | 90.00 | 90.00 | 90.00 | -809.640 eV | 1.29% | Download CIF |
| MACE-OFF | P212121 (19) | 6.865 | 9.424 | 19.885 | 90.00 | 90.00 | 90.00 | -138768.941 kJ/mol | 2.11% | Download CIF |
| UMA Best | P212121 (19) | 6.561 | 9.909 | 19.391 | 90.00 | 90.00 | 90.00 | -800.838 eV | 0.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.711 | 9.248 | 18.794 | 90.00 | 90.00 | 90.00 | -809.663 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.870 | 9.486 | 19.561 | 90.00 | 90.00 | 90.00 | -138768.696 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.780 | 9.615 | 19.622 | 90.00 | 90.00 | 90.00 | -800.366 eV | 1.34% | 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.