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) | 4.976 | 12.528 | 12.851 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.052 | 12.312 | 12.344 | 90.00 | 90.00 | 90.00 | -530.394 eV | 1.20% | Download CIF |
| MACE-OFF | P212121 (19) | 5.032 | 12.441 | 12.524 | 90.00 | 90.00 | 90.00 | -71976.626 kJ/mol | 0.73% | Download CIF |
| UMA Best | P212121 (19) | 4.979 | 12.539 | 12.860 | 90.00 | 90.00 | 90.00 | -528.435 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.048 | 12.244 | 12.335 | 90.00 | 90.00 | 90.00 | -530.383 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.026 | 12.353 | 12.576 | 90.00 | 90.00 | 90.00 | -71976.604 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.944 | 12.591 | 12.778 | 90.00 | 90.00 | 90.00 | -528.379 eV | 0.29% | 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.