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) | 7.134 | 12.713 | 20.402 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.133 | 11.563 | 21.178 | 90.00 | 90.00 | 90.00 | -1270.368 eV | 2.14% | Download CIF |
| MACE-OFF | P212121 (19) | 6.991 | 12.397 | 20.066 | 90.00 | 90.00 | 90.00 | -135598.801 kJ/mol | 1.02% | Download CIF |
| UMA Best | P212121 (19) | 7.135 | 12.716 | 20.409 | 90.00 | 90.00 | 90.00 | -1263.219 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.760 | 12.417 | 20.810 | 90.00 | 90.00 | 90.00 | -1270.090 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.885 | 12.583 | 20.175 | 90.00 | 90.00 | 90.00 | -135598.729 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.973 | 12.961 | 20.529 | 90.00 | 90.00 | 90.00 | -1262.990 eV | 0.80% | 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.