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) | 6.278 | 7.250 | 12.143 | 79.20 | 84.61 | 84.87 | - | - | Download CIF |
| MACE | P-1 (2) | 5.981 | 6.893 | 11.538 | 76.89 | 86.74 | 81.96 | -359.548 eV | 3.12% | Download CIF |
| MACE-OFF | P-1 (2) | 6.215 | 7.180 | 12.083 | 78.04 | 84.79 | 84.55 | -49605.333 kJ/mol | 0.56% | Download CIF |
| UMA Best | P-1 (2) | 6.263 | 7.251 | 12.128 | 79.19 | 84.62 | 84.83 | -356.170 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.975 | 6.908 | 11.524 | 76.77 | 87.41 | 81.97 | -359.546 eV | 3.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.253 | 7.051 | 11.850 | 77.86 | 85.47 | 87.55 | -49605.304 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.316 | 7.145 | 12.049 | 78.89 | 85.59 | 88.12 | -356.166 eV | 0.89% | 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.