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) | 6.869 | 16.049 | 16.371 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.746 | 15.394 | 15.778 | 90.00 | 90.00 | 90.00 | -1234.831 eV | 1.58% | Download CIF |
| MACE-OFF | P212121 (19) | 6.709 | 15.705 | 16.034 | 90.00 | 90.00 | 90.00 | -145435.320 kJ/mol | 1.09% | Download CIF |
| UMA Best | P212121 (19) | 6.857 | 16.005 | 16.347 | 90.00 | 90.00 | 90.00 | -1230.522 eV | 0.10% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.444 | 15.153 | 17.149 | 90.00 | 90.00 | 90.00 | -1234.210 eV | 2.75% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.306 | 15.571 | 17.349 | 90.00 | 90.00 | 90.00 | -145434.994 kJ/mol | 2.86% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.454 | 15.581 | 17.961 | 90.00 | 90.00 | 90.00 | -1230.248 eV | 3.11% | 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.