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) | 7.048 | 9.017 | 17.499 | 103.53 | 94.33 | 95.50 | - | - | Download CIF |
| MACE | P-1 (2) | 7.078 | 9.020 | 16.843 | 103.17 | 94.09 | 95.02 | -717.726 eV | 0.80% | Download CIF |
| MACE-OFF | P-1 (2) | 6.989 | 8.757 | 17.008 | 103.70 | 94.90 | 94.66 | -78909.844 kJ/mol | 1.23% | Download CIF |
| UMA Best | P-1 (2) | 7.053 | 9.020 | 17.506 | 103.52 | 94.35 | 95.47 | -714.443 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.112 | 9.107 | 16.562 | 103.37 | 95.11 | 94.61 | -717.738 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.983 | 8.843 | 16.867 | 103.72 | 95.40 | 94.40 | -78909.838 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.106 | 9.067 | 17.176 | 103.03 | 95.27 | 94.95 | -714.374 eV | 0.72% | 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.