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) | 9.771 | 10.150 | 14.196 | 86.65 | 80.43 | 63.52 | - | - | Download CIF |
| MACE | P-1 (2) | 9.835 | 9.915 | 14.462 | 95.89 | 90.32 | 118.64 | -838.398 eV | 7.68% | Download CIF |
| MACE-OFF | P-1 (2) | 9.602 | 9.978 | 13.906 | 86.59 | 80.36 | 63.45 | -88697.338 kJ/mol | 0.93% | Download CIF |
| UMA Best | P-1 (2) | 9.759 | 10.130 | 14.189 | 86.86 | 80.55 | 63.58 | -835.147 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.213 | 9.935 | 15.174 | 81.93 | 84.33 | 62.50 | -838.353 eV | 3.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.187 | 10.084 | 14.829 | 90.72 | 99.45 | 116.46 | -88697.020 kJ/mol | 8.89% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.283 | 10.172 | 15.034 | 91.23 | 98.56 | 116.58 | -834.854 eV | 8.87% | 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.