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 | R-3 (148) | 30.680 | 30.680 | 8.843 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | R-3 (148) | 30.502 | 30.502 | 8.708 | 90.00 | 90.00 | 120.00 | -4639.022 eV | 0.45% | Download CIF |
| MACE-OFF | R-3 (148) | 30.220 | 30.220 | 8.831 | 90.00 | 90.00 | 120.00 | -537697.884 kJ/mol | 0.52% | Download CIF |
| UMA Best | R-3 (148) | 30.682 | 30.682 | 8.844 | 90.00 | 90.00 | 120.00 | -4624.487 eV | 0.00% | Download CIF |
| GAFF+MACE | R-3 (148) | 30.420 | 30.420 | 8.739 | 90.00 | 90.00 | 120.00 | -4639.061 eV | 0.48% | Download CIF |
| GAFF+MACE-OFF | R-3 (148) | 29.576 | 29.576 | 8.746 | 90.00 | 90.00 | 120.00 | -537698.694 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | R-3 (148) | 30.323 | 30.323 | 8.863 | 90.00 | 90.00 | 120.00 | -4623.467 eV | 0.43% | 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.