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) | 5.358 | 12.650 | 20.774 | 92.10 | 97.13 | 90.35 | - | - | Download CIF |
| MACE | P-1 (2) | 5.500 | 12.408 | 20.282 | 88.88 | 83.41 | 87.00 | -961.028 eV | 3.04% | Download CIF |
| MACE-OFF | P-1 (2) | 5.085 | 12.480 | 20.480 | 88.59 | 84.21 | 89.76 | -85755.828 kJ/mol | 2.88% | Download CIF |
| UMA Best | P-1 (2) | 5.360 | 12.658 | 20.786 | 92.08 | 97.16 | 90.34 | -957.834 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.475 | 12.615 | 20.126 | 86.74 | 83.20 | 86.72 | -960.754 eV | 3.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.151 | 12.565 | 20.220 | 87.92 | 84.13 | 89.48 | -85755.785 kJ/mol | 2.87% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.400 | 12.712 | 20.397 | 86.59 | 82.40 | 87.61 | -957.819 eV | 2.64% | 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.