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) | 9.948 | 7.913 | 16.013 | 90.00 | 104.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.081 | 7.755 | 15.801 | 90.00 | 103.74 | 90.00 | -836.078 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 10.082 | 7.828 | 15.563 | 90.00 | 106.62 | 90.00 | -99420.116 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 9.962 | 7.918 | 16.056 | 90.00 | 104.31 | 90.00 | -832.296 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.129 | 7.750 | 15.780 | 90.00 | 104.22 | 90.00 | -836.079 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.129 | 7.843 | 15.570 | 90.00 | 107.61 | 90.00 | -99420.117 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.144 | 7.907 | 15.957 | 90.00 | 105.74 | 90.00 | -832.268 eV | 0.53% | 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.