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 | Pna21 (33) | 8.412 | 12.646 | 6.563 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 8.670 | 11.816 | 6.281 | 90.00 | 90.00 | 90.00 | -425.209 eV | 2.32% | Download CIF |
| MACE-OFF | Pna21 (33) | 9.278 | 12.278 | 6.398 | 90.00 | 90.00 | 90.00 | -73470.217 kJ/mol | 2.62% | Download CIF |
| UMA Best | Pna21 (33) | 8.417 | 12.714 | 6.580 | 90.00 | 90.00 | 90.00 | -423.615 eV | 0.14% | Download CIF |
| GAFF+MACE | Pna21 (33) | 8.752 | 11.814 | 6.242 | 90.00 | 90.00 | 90.00 | -425.213 eV | 2.58% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 8.043 | 12.475 | 6.607 | 90.00 | 90.00 | 90.00 | -73470.055 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | Pna21 (33) | 8.209 | 12.694 | 6.589 | 90.00 | 90.00 | 90.00 | -423.558 eV | 0.53% | 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.