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 | P-1 (2) | 8.936 | 11.501 | 13.126 | 82.20 | 79.02 | 70.04 | - | - | Download CIF |
| MACE | P-1 (2) | 9.027 | 11.628 | 12.771 | 85.44 | 79.80 | 68.44 | -833.901 eV | 1.33% | Download CIF |
| MACE-OFF | P-1 (2) | 8.732 | 11.430 | 12.754 | 82.92 | 79.79 | 68.49 | -93589.836 kJ/mol | 1.24% | Download CIF |
| UMA Best | P-1 (2) | 8.865 | 11.489 | 13.028 | 82.53 | 79.18 | 70.13 | -830.657 eV | 0.33% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.023 | 11.625 | 12.826 | 87.04 | 79.78 | 67.29 | -833.914 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.759 | 11.417 | 12.813 | 92.93 | 103.84 | 108.65 | -93589.718 kJ/mol | 7.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.881 | 11.506 | 13.116 | 92.81 | 103.99 | 109.08 | -830.536 eV | 7.03% | 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.