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) | 5.052 | 6.979 | 31.151 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.877 | 6.684 | 31.006 | 90.00 | 90.00 | 90.00 | -757.508 eV | 1.36% | Download CIF |
| MACE-OFF | P212121 (19) | 4.953 | 6.931 | 30.683 | 90.00 | 90.00 | 90.00 | -93434.915 kJ/mol | 0.69% | Download CIF |
| UMA Best | P212121 (19) | 5.031 | 6.977 | 31.146 | 90.00 | 90.00 | 90.00 | -752.974 eV | 0.07% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.731 | 6.648 | 32.332 | 90.00 | 90.00 | 90.00 | -757.504 eV | 2.48% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.723 | 6.879 | 32.664 | 90.00 | 90.00 | 90.00 | -93434.815 kJ/mol | 2.13% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.991 | 6.899 | 31.814 | 90.00 | 90.00 | 90.00 | -752.762 eV | 0.75% | 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.