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) | 8.032 | 9.200 | 10.957 | 95.08 | 103.59 | 99.32 | - | - | Download CIF |
| MACE | P-1 (2) | 8.129 | 9.480 | 10.861 | 94.69 | 102.91 | 99.85 | -509.434 eV | 1.00% | Download CIF |
| MACE-OFF Best | P-1 (2) | 7.954 | 9.119 | 10.969 | 95.49 | 106.02 | 97.34 | -87875.961 kJ/mol | 0.77% | Download CIF |
| UMA | P-1 (2) | 8.169 | 9.365 | 11.154 | 94.82 | 103.33 | 99.43 | -507.264 eV | 0.94% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.151 | 9.663 | 10.674 | 94.34 | 102.77 | 99.85 | -509.439 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.928 | 9.053 | 10.930 | 95.33 | 105.09 | 94.10 | -87875.973 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.070 | 9.519 | 11.069 | 93.02 | 102.61 | 96.00 | -507.157 eV | 1.41% | 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.