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) | 6.968 | 7.625 | 14.408 | 75.58 | 87.07 | 68.76 | - | - | Download CIF |
| MACE | P-1 (2) | 7.397 | 7.583 | 14.145 | 74.81 | 85.96 | 67.37 | -493.667 eV | 1.72% | Download CIF |
| MACE-OFF | P-1 (2) | 7.198 | 7.622 | 14.180 | 74.51 | 83.28 | 66.31 | -58739.490 kJ/mol | 1.50% | Download CIF |
| UMA Best | P-1 (2) | 7.069 | 7.636 | 14.403 | 74.97 | 82.88 | 68.76 | -492.570 eV | 0.71% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.640 | 8.025 | 13.331 | 93.29 | 103.51 | 115.18 | -493.841 eV | 11.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.293 | 7.685 | 14.342 | 75.79 | 83.10 | 61.91 | -58739.425 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.430 | 7.767 | 14.527 | 75.99 | 84.23 | 64.17 | -492.537 eV | 2.28% | 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.