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) | 7.249 | 8.323 | 17.731 | 103.42 | 94.04 | 97.02 | - | - | Download CIF |
| MACE | P-1 (2) | 7.058 | 8.499 | 17.721 | 76.98 | 83.98 | 83.65 | -734.349 eV | 5.42% | Download CIF |
| MACE-OFF | P-1 (2) | 7.043 | 8.288 | 17.290 | 103.46 | 93.68 | 96.22 | -72937.238 kJ/mol | 1.07% | Download CIF |
| UMA Best | P-1 (2) | 7.273 | 8.364 | 17.765 | 103.27 | 94.07 | 96.92 | -731.566 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.913 | 8.973 | 17.229 | 78.38 | 83.79 | 84.45 | -734.434 eV | 6.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.060 | 8.276 | 17.065 | 102.49 | 93.08 | 96.51 | -72937.242 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.375 | 8.236 | 17.633 | 100.33 | 93.58 | 97.68 | -731.517 eV | 0.95% | 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.