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 | C2/c (15) | 16.765 | 29.395 | 24.507 | 90.00 | 95.99 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 16.617 | 29.048 | 24.309 | 90.00 | 97.26 | 90.00 | -7443.651 eV | 0.60% | Download CIF |
| MACE-OFF | C2/c (15) | 16.635 | 29.065 | 24.110 | 90.00 | 97.39 | 90.00 | -784019.548 kJ/mol | 0.72% | Download CIF |
| UMA Best | C2/c (15) | 16.760 | 29.360 | 24.522 | 90.00 | 96.19 | 90.00 | -7416.413 eV | 0.05% | Download CIF |
| GAFF+MACE | C2/c (15) | 16.708 | 28.903 | 24.172 | 90.00 | 97.24 | 90.00 | -7444.514 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 16.553 | 28.838 | 24.082 | 90.00 | 96.50 | 90.00 | -784019.323 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | C2/c (15) | 16.696 | 29.207 | 24.424 | 90.00 | 95.84 | 90.00 | -7415.946 eV | 0.25% | 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.