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) | 6.774 | 10.931 | 25.323 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.885 | 10.389 | 25.160 | 90.00 | 90.00 | 90.00 | -1352.780 eV | 1.21% | Download CIF |
| MACE-OFF | P212121 (19) | 6.685 | 10.651 | 24.942 | 90.00 | 90.00 | 90.00 | -141763.542 kJ/mol | 0.90% | Download CIF |
| UMA Best | P212121 (19) | 6.775 | 10.932 | 25.328 | 90.00 | 90.00 | 90.00 | -1346.370 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.913 | 10.269 | 25.247 | 90.00 | 90.00 | 90.00 | -1352.973 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.706 | 10.675 | 25.003 | 90.00 | 90.00 | 90.00 | -141763.417 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.797 | 10.909 | 25.245 | 90.00 | 90.00 | 90.00 | -1346.253 eV | 0.14% | 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.