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 | R3 (146) | 27.518 | 27.518 | 4.745 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | R3 (146) | 27.017 | 27.017 | 4.616 | 90.00 | 90.00 | 120.00 | -2081.368 eV | 1.06% | Download CIF |
| MACE-OFF | R3 (146) | 27.455 | 27.455 | 4.606 | 90.00 | 90.00 | 120.00 | -255094.875 kJ/mol | 0.57% | Download CIF |
| UMA Best | R3 (146) | 27.473 | 27.473 | 4.662 | 90.00 | 90.00 | 120.00 | -2074.492 eV | 0.35% | Download CIF |
| GAFF+MACE | R3 (146) | 27.051 | 27.051 | 4.598 | 90.00 | 90.00 | 120.00 | -2081.380 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | R3 (146) | 27.864 | 27.864 | 4.466 | 90.00 | 90.00 | 120.00 | -255094.965 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | R3 (146) | 27.676 | 27.676 | 4.604 | 90.00 | 90.00 | 120.00 | -2074.153 eV | 0.68% | 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.