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) | 5.071 | 6.125 | 25.500 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 5.088 | 6.127 | 25.359 | 90.00 | 90.00 | 90.00 | -548.520 eV | 0.15% | Download CIF |
| MACE-OFF | P212121 (19) | 5.112 | 6.049 | 24.917 | 90.00 | 90.00 | 90.00 | -74242.602 kJ/mol | 0.72% | Download CIF |
| UMA | P212121 (19) | 5.088 | 6.148 | 25.580 | 90.00 | 90.00 | 90.00 | -547.723 eV | 0.17% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.342 | 5.923 | 25.087 | 90.00 | 90.00 | 90.00 | -548.551 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.448 | 6.019 | 23.544 | 90.00 | 90.00 | 90.00 | -74242.661 kJ/mol | 2.80% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.094 | 6.221 | 25.432 | 90.00 | 90.00 | 90.00 | -547.664 eV | 0.38% | 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.