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) | 6.251 | 9.208 | 9.389 | 95.60 | 108.37 | 109.58 | - | - | Download CIF |
| MACE | P-1 (2) | 6.095 | 9.013 | 9.022 | 73.77 | 72.85 | 70.72 | -319.878 eV | 10.33% | Download CIF |
| MACE-OFF | P-1 (2) | 6.023 | 9.046 | 9.324 | 69.80 | 71.28 | 70.99 | -38392.073 kJ/mol | 10.41% | Download CIF |
| UMA Best | P-1 (2) | 6.257 | 9.216 | 9.391 | 95.59 | 108.39 | 109.60 | -318.462 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.112 | 8.949 | 9.012 | 73.84 | 71.18 | 73.40 | -319.877 eV | 10.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.007 | 9.040 | 9.310 | 69.63 | 71.75 | 71.42 | -38392.059 kJ/mol | 10.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.238 | 9.083 | 9.387 | 70.26 | 72.36 | 71.11 | -318.458 eV | 9.50% | 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.