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) | 27.296 | 27.296 | 6.286 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | R-3 (148) | 24.727 | 24.727 | 7.511 | 90.00 | 90.00 | 120.00 | -2446.932 eV | 6.38% | Download CIF |
| MACE-OFF | R-3 (148) | 26.760 | 26.760 | 6.369 | 90.00 | 90.00 | 120.00 | -459753.027 kJ/mol | 0.88% | Download CIF |
| UMA Best | R-3 (148) | 27.784 | 27.784 | 6.381 | 90.00 | 90.00 | 120.00 | -2439.331 eV | 0.85% | Download CIF |
| GAFF+MACE | R-3 (148) | 25.520 | 25.520 | 7.001 | 90.00 | 90.00 | 120.00 | -2444.841 eV | 4.06% | Download CIF |
| GAFF+MACE-OFF | R-3 (148) | 26.615 | 26.615 | 6.387 | 90.00 | 90.00 | 120.00 | -459753.010 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | R-3 (148) | 28.248 | 28.248 | 6.152 | 90.00 | 90.00 | 120.00 | -2438.882 eV | 1.52% | 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.