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) | 8.211 | 8.211 | 58.657 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43212 (96) | 8.100 | 8.100 | 57.531 | 90.00 | 90.00 | 90.00 | -2742.353 eV | 0.77% | Download CIF |
| MACE-OFF | P43212 (96) | 7.988 | 7.988 | 57.961 | 90.00 | 90.00 | 90.00 | -263900.093 kJ/mol | 1.10% | Download CIF |
| UMA Best | P43212 (96) | 8.211 | 8.211 | 58.658 | 90.00 | 90.00 | 90.00 | -2728.277 eV | 0.00% | Download CIF |
| GAFF+MACE | P43212 (96) | 8.116 | 8.116 | 57.350 | 90.00 | 90.00 | 90.00 | -2742.350 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P43212 (96) | 7.998 | 7.998 | 57.264 | 90.00 | 90.00 | 90.00 | -263900.151 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P43212 (96) | 8.211 | 8.211 | 58.542 | 90.00 | 90.00 | 90.00 | -2728.130 eV | 0.03% | 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.