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) | 10.132 | 11.388 | 12.305 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.914 | 11.154 | 12.086 | 90.00 | 90.00 | 90.00 | -949.701 eV | 1.00% | Download CIF |
| MACE-OFF | P212121 (19) | 9.908 | 11.230 | 12.189 | 90.00 | 90.00 | 90.00 | -103988.200 kJ/mol | 0.76% | Download CIF |
| UMA Best | P212121 (19) | 10.134 | 11.394 | 12.309 | 90.00 | 90.00 | 90.00 | -945.665 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.464 | 10.354 | 15.071 | 90.00 | 90.00 | 90.00 | -948.864 eV | 8.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.960 | 9.950 | 15.304 | 90.00 | 90.00 | 90.00 | -103987.808 kJ/mol | 8.09% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.180 | 10.030 | 15.777 | 90.00 | 90.00 | 90.00 | -945.122 eV | 8.26% | 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.