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) | 7.042 | 12.722 | 15.036 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.302 | 12.560 | 14.412 | 90.00 | 90.00 | 90.00 | -914.647 eV | 1.52% | Download CIF |
| MACE-OFF | P212121 (19) | 6.942 | 12.532 | 14.768 | 90.00 | 90.00 | 90.00 | -109594.614 kJ/mol | 0.78% | Download CIF |
| UMA Best | P212121 (19) | 7.084 | 12.739 | 15.005 | 90.00 | 90.00 | 90.00 | -911.697 eV | 0.16% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.305 | 12.543 | 14.404 | 90.00 | 90.00 | 90.00 | -914.662 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.903 | 12.545 | 14.674 | 90.00 | 90.00 | 90.00 | -109594.585 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.160 | 12.738 | 14.908 | 90.00 | 90.00 | 90.00 | -911.707 eV | 0.44% | 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.