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) | 8.069 | 9.942 | 21.151 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.903 | 9.631 | 19.383 | 90.00 | 90.00 | 90.00 | -1124.286 eV | 2.26% | Download CIF |
| MACE-OFF | P212121 (19) | 7.863 | 9.848 | 20.146 | 90.00 | 90.00 | 90.00 | -116846.074 kJ/mol | 1.38% | Download CIF |
| UMA Best | P212121 (19) | 8.070 | 9.943 | 21.149 | 90.00 | 90.00 | 90.00 | -1119.150 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.841 | 9.541 | 19.442 | 90.00 | 90.00 | 90.00 | -1124.069 eV | 2.49% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.863 | 9.816 | 19.745 | 90.00 | 90.00 | 90.00 | -116846.144 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.066 | 9.946 | 20.498 | 90.00 | 90.00 | 90.00 | -1118.912 eV | 0.53% | 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.