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 | Pbca (61) | 9.489 | 9.804 | 22.216 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.193 | 9.932 | 21.948 | 90.00 | 90.00 | 90.00 | -1365.706 eV | 0.94% | Download CIF |
| MACE-OFF | Pbca (61) | 8.941 | 9.602 | 22.052 | 90.00 | 90.00 | 90.00 | -121596.228 kJ/mol | 1.43% | Download CIF |
| UMA Best | Pbca (61) | 9.490 | 9.805 | 22.219 | 90.00 | 90.00 | 90.00 | -1362.918 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.379 | 9.552 | 24.649 | 90.00 | 90.00 | 90.00 | -1365.321 eV | 4.20% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.223 | 9.560 | 24.127 | 90.00 | 90.00 | 90.00 | -121595.979 kJ/mol | 4.07% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.490 | 9.573 | 24.492 | 90.00 | 90.00 | 90.00 | -1362.718 eV | 3.85% | 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.