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 | R-3 (148) | 37.453 | 37.453 | 6.794 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | R-3 (148) | 37.452 | 37.452 | 6.796 | 90.00 | 90.00 | 120.00 | -5596.861 eV | 0.01% | Download CIF |
| MACE-OFF | R-3 (148) | 37.202 | 37.202 | 6.733 | 90.00 | 90.00 | 120.00 | -544807.594 kJ/mol | 0.37% | Download CIF |
| UMA Best | R-3 (148) | 37.456 | 37.456 | 6.794 | 90.00 | 90.00 | 120.00 | -5570.915 eV | 0.00% | Download CIF |
| GAFF+MACE | R-3 (148) | 37.796 | 37.796 | 6.714 | 90.00 | 90.00 | 120.00 | -5596.164 eV | 0.50% | Download CIF |
| GAFF+MACE-OFF | R-3 (148) | 37.021 | 37.021 | 6.653 | 90.00 | 90.00 | 120.00 | -544807.545 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | R-3 (148) | 38.099 | 38.099 | 6.600 | 90.00 | 90.00 | 120.00 | -5570.233 eV | 1.05% | 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.