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) | 7.308 | 7.891 | 14.053 | 85.62 | 81.04 | 62.78 | - | - | Download CIF |
| MACE | P-1 (2) | 7.283 | 7.733 | 14.347 | 92.91 | 96.60 | 115.69 | -491.351 eV | 7.75% | Download CIF |
| MACE-OFF | P-1 (2) | 7.312 | 7.891 | 13.989 | 85.42 | 80.98 | 62.71 | -60972.825 kJ/mol | 0.12% | Download CIF |
| UMA Best | P-1 (2) | 7.311 | 7.898 | 14.059 | 85.62 | 81.04 | 62.75 | -489.820 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.446 | 7.903 | 13.819 | 86.31 | 81.87 | 65.02 | -491.047 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.124 | 8.005 | 13.807 | 85.16 | 81.64 | 65.83 | -60972.823 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.353 | 8.055 | 13.953 | 85.61 | 82.02 | 64.40 | -489.786 eV | 0.81% | 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.