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 | P21/c (14) | 8.821 | 12.537 | 13.705 | 90.00 | 111.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.682 | 12.058 | 13.208 | 90.00 | 106.98 | 90.00 | -956.547 eV | 1.91% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.832 | 12.770 | 13.827 | 90.00 | 107.32 | 90.00 | -195105.057 kJ/mol | 0.85% | Download CIF |
| UMA | P21/c (14) | 8.981 | 12.781 | 13.960 | 90.00 | 111.50 | 90.00 | -951.317 eV | 0.95% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.332 | 12.022 | 14.795 | 90.00 | 115.10 | 90.00 | -955.995 eV | 3.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.605 | 13.263 | 14.789 | 90.00 | 112.85 | 90.00 | -195104.274 kJ/mol | 2.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.857 | 12.836 | 14.836 | 90.00 | 114.67 | 90.00 | -950.138 eV | 2.15% | 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.