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 | P212121 (19) | 5.880 | 14.193 | 16.328 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 5.839 | 14.102 | 16.253 | 90.00 | 90.00 | 90.00 | -917.518 eV | 0.30% | Download CIF |
| MACE-OFF | P212121 (19) | 5.888 | 14.037 | 15.323 | 90.00 | 90.00 | 90.00 | -101950.302 kJ/mol | 1.23% | Download CIF |
| UMA | P212121 (19) | 5.871 | 14.199 | 15.935 | 90.00 | 90.00 | 90.00 | -913.329 eV | 0.44% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.680 | 14.333 | 16.267 | 90.00 | 90.00 | 90.00 | -917.510 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.827 | 14.425 | 15.149 | 90.00 | 90.00 | 90.00 | -101950.212 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.767 | 14.461 | 15.994 | 90.00 | 90.00 | 90.00 | -913.175 eV | 0.98% | 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.