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) | 7.032 | 9.479 | 12.425 | 101.64 | 99.63 | 94.04 | - | - | Download CIF |
| MACE | P-1 (2) | 7.000 | 9.450 | 11.950 | 102.11 | 94.60 | 96.86 | -549.317 eV | 1.54% | Download CIF |
| MACE-OFF | P-1 (2) | 7.021 | 9.384 | 12.135 | 102.57 | 98.59 | 94.63 | -62094.230 kJ/mol | 0.82% | Download CIF |
| UMA Best | P-1 (2) | 7.039 | 9.490 | 12.439 | 101.66 | 99.65 | 94.07 | -546.255 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.937 | 9.551 | 12.014 | 101.71 | 95.17 | 98.20 | -549.290 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.892 | 9.295 | 12.460 | 101.84 | 99.71 | 95.00 | -62094.059 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.834 | 9.488 | 12.982 | 99.47 | 100.21 | 96.04 | -546.026 eV | 1.67% | 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.