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) | 8.472 | 8.472 | 13.097 | 108.69 | 91.86 | 106.89 | - | - | Download CIF |
| MACE | P-1 (2) | 8.249 | 8.574 | 12.635 | 73.11 | 78.31 | 76.14 | -555.880 eV | 8.62% | Download CIF |
| MACE-OFF | P-1 (2) | 8.222 | 8.560 | 12.903 | 92.01 | 108.40 | 108.12 | -66205.236 kJ/mol | 4.10% | Download CIF |
| UMA Best | P-1 (2) | 8.477 | 8.478 | 13.108 | 108.67 | 91.88 | 106.89 | -555.228 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.102 | 9.012 | 12.354 | 85.10 | 71.14 | 75.44 | -555.815 eV | 9.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.923 | 9.035 | 12.337 | 86.98 | 74.09 | 69.67 | -66205.219 kJ/mol | 10.26% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.926 | 9.206 | 12.481 | 86.79 | 74.63 | 70.31 | -555.184 eV | 10.31% | 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.