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 | P43212 (96) | 11.259 | 11.259 | 33.458 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43212 (96) | 11.093 | 11.093 | 32.862 | 90.00 | 90.00 | 90.00 | -2690.545 eV | 0.79% | Download CIF |
| MACE-OFF | P43212 (96) | 11.225 | 11.225 | 31.793 | 90.00 | 90.00 | 90.00 | -296192.851 kJ/mol | 0.93% | Download CIF |
| UMA Best | P43212 (96) | 11.323 | 11.323 | 32.934 | 90.00 | 90.00 | 90.00 | -2682.870 eV | 0.45% | Download CIF |
| GAFF+MACE | P43212 (96) | 10.831 | 10.831 | 33.688 | 90.00 | 90.00 | 90.00 | -2690.476 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P43212 (96) | 10.831 | 10.831 | 32.983 | 90.00 | 90.00 | 90.00 | -296193.326 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P43212 (96) | 10.915 | 10.915 | 33.760 | 90.00 | 90.00 | 90.00 | -2682.813 eV | 1.17% | 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.