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) | 6.275 | 12.807 | 23.733 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.990 | 12.866 | 23.341 | 90.00 | 90.00 | 90.00 | -1257.547 eV | 1.11% | Download CIF |
| MACE-OFF | P212121 (19) | 6.181 | 12.402 | 23.636 | 90.00 | 90.00 | 90.00 | -149567.742 kJ/mol | 0.84% | Download CIF |
| UMA Best | P212121 (19) | 6.277 | 12.809 | 23.740 | 90.00 | 90.00 | 90.00 | -1249.803 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.993 | 12.859 | 23.340 | 90.00 | 90.00 | 90.00 | -1257.561 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.223 | 12.386 | 23.545 | 90.00 | 90.00 | 90.00 | -149567.737 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.332 | 12.732 | 23.679 | 90.00 | 90.00 | 90.00 | -1249.731 eV | 0.29% | 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.