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) | 8.821 | 19.259 | 20.220 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.766 | 19.347 | 19.967 | 90.00 | 90.00 | 90.00 | -2280.296 eV | 0.39% | Download CIF |
| MACE-OFF | P212121 (19) | 8.809 | 19.024 | 19.662 | 90.00 | 90.00 | 90.00 | -253241.536 kJ/mol | 0.69% | Download CIF |
| UMA Best | P212121 (19) | 8.823 | 19.261 | 20.222 | 90.00 | 90.00 | 90.00 | -2272.373 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.720 | 19.229 | 20.226 | 90.00 | 90.00 | 90.00 | -2280.096 eV | 0.22% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.738 | 18.708 | 20.072 | 90.00 | 90.00 | 90.00 | -253241.388 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.722 | 18.950 | 20.838 | 90.00 | 90.00 | 90.00 | -2271.820 eV | 0.97% | 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.