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) | 7.060 | 11.929 | 13.834 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.025 | 11.725 | 13.486 | 90.00 | 90.00 | 90.00 | -797.399 eV | 0.79% | Download CIF |
| MACE-OFF | P212121 (19) | 6.995 | 11.794 | 13.673 | 90.00 | 90.00 | 90.00 | -103332.663 kJ/mol | 0.53% | Download CIF |
| UMA Best | P212121 (19) | 7.066 | 11.938 | 13.837 | 90.00 | 90.00 | 90.00 | -793.047 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.224 | 11.453 | 13.378 | 90.00 | 90.00 | 90.00 | -797.252 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.183 | 11.561 | 13.559 | 90.00 | 90.00 | 90.00 | -103332.564 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.176 | 11.769 | 14.026 | 90.00 | 90.00 | 90.00 | -793.020 eV | 0.73% | 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.