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 | Pbca (61) | 9.736 | 10.791 | 27.620 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.778 | 28.844 | 10.000 | 90.00 | 90.00 | 90.00 | -1999.074 eV | 38.59% | Download CIF |
| MACE-OFF | Pbca (61) | 9.563 | 10.420 | 27.388 | 90.00 | 90.00 | 90.00 | -200100.777 kJ/mol | 1.01% | Download CIF |
| UMA Best | Pbca (61) | 9.737 | 10.793 | 27.626 | 90.00 | 90.00 | 90.00 | -1990.771 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.780 | 28.878 | 9.992 | 90.00 | 90.00 | 90.00 | -1999.073 eV | 38.65% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.494 | 10.368 | 27.801 | 90.00 | 90.00 | 90.00 | -200100.764 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.612 | 10.598 | 28.283 | 90.00 | 90.00 | 90.00 | -1990.662 eV | 0.91% | 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.