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) | 6.511 | 11.283 | 17.375 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.519 | 11.065 | 16.783 | 90.00 | 90.00 | 90.00 | -890.232 eV | 0.91% | Download CIF |
| MACE-OFF | P212121 (19) | 6.344 | 11.120 | 16.799 | 90.00 | 90.00 | 90.00 | -93931.894 kJ/mol | 1.22% | Download CIF |
| UMA Best | P212121 (19) | 6.520 | 11.293 | 17.383 | 90.00 | 90.00 | 90.00 | -885.191 eV | 0.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.592 | 11.060 | 16.809 | 90.00 | 90.00 | 90.00 | -890.124 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.523 | 11.073 | 16.716 | 90.00 | 90.00 | 90.00 | -93931.803 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.666 | 11.245 | 17.018 | 90.00 | 90.00 | 90.00 | -885.121 eV | 0.79% | 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.