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) | 5.544 | 11.919 | 16.271 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.145 | 11.080 | 17.216 | 90.00 | 90.00 | 90.00 | -683.044 eV | 3.34% | Download CIF |
| MACE-OFF | P212121 (19) | 5.455 | 11.582 | 15.922 | 90.00 | 90.00 | 90.00 | -100385.141 kJ/mol | 1.09% | Download CIF |
| UMA Best | P212121 (19) | 5.546 | 11.923 | 16.277 | 90.00 | 90.00 | 90.00 | -680.047 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.331 | 10.393 | 18.693 | 90.00 | 90.00 | 90.00 | -683.131 eV | 5.26% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.481 | 10.758 | 17.432 | 90.00 | 90.00 | 90.00 | -100384.364 kJ/mol | 3.00% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.606 | 11.146 | 17.401 | 90.00 | 90.00 | 90.00 | -679.499 eV | 2.43% | 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.