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) | 8.573 | 11.482 | 12.279 | 98.52 | 109.56 | 92.00 | - | - | Download CIF |
| MACE | P-1 (2) | 8.743 | 10.893 | 11.957 | 102.34 | 111.20 | 90.72 | -685.130 eV | 2.25% | Download CIF |
| MACE-OFF | P-1 (2) | 8.410 | 11.374 | 12.068 | 101.56 | 108.54 | 90.87 | -75839.125 kJ/mol | 1.24% | Download CIF |
| UMA Best | P-1 (2) | 8.576 | 11.495 | 12.283 | 98.56 | 109.52 | 92.00 | -683.059 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.754 | 10.816 | 11.891 | 102.36 | 110.21 | 91.81 | -685.091 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.464 | 11.268 | 12.046 | 77.16 | 69.62 | 88.49 | -75839.067 kJ/mol | 6.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.608 | 11.402 | 12.082 | 101.54 | 110.80 | 90.64 | -683.026 eV | 0.97% | 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.