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) | 8.789 | 12.474 | 13.674 | 90.00 | 111.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.682 | 12.058 | 13.210 | 90.00 | 107.01 | 90.00 | -956.546 eV | 1.74% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.843 | 12.780 | 13.841 | 90.00 | 107.13 | 90.00 | -195105.088 kJ/mol | 1.11% | Download CIF |
| UMA | P21/c (14) | 8.980 | 12.783 | 13.968 | 90.00 | 111.69 | 90.00 | -951.321 eV | 1.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.332 | 12.023 | 14.795 | 90.00 | 115.09 | 90.00 | -955.995 eV | 3.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.605 | 13.259 | 14.791 | 90.00 | 112.87 | 90.00 | -195104.272 kJ/mol | 2.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.857 | 12.837 | 14.837 | 90.00 | 114.67 | 90.00 | -950.137 eV | 2.33% | 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.