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) | 10.221 | 11.946 | 12.276 | 91.09 | 99.54 | 100.16 | - | - | Download CIF |
| MACE | P-1 (2) | 10.246 | 12.123 | 12.172 | 90.84 | 95.67 | 100.75 | -986.198 eV | 0.87% | Download CIF |
| MACE-OFF | P-1 (2) | 10.001 | 11.895 | 12.160 | 90.87 | 99.49 | 100.96 | -116169.925 kJ/mol | 0.69% | Download CIF |
| UMA Best | P-1 (2) | 10.241 | 11.970 | 12.296 | 91.14 | 99.52 | 100.08 | -983.737 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.019 | 12.250 | 12.388 | 91.01 | 95.84 | 101.30 | -986.220 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.897 | 12.029 | 12.268 | 90.93 | 100.65 | 101.14 | -116169.950 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.279 | 12.213 | 12.396 | 90.61 | 101.87 | 99.82 | -983.537 eV | 0.92% | 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.