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) | 7.131 | 16.154 | 23.368 | 90.00 | 91.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.590 | 15.129 | 21.929 | 90.00 | 95.56 | 90.00 | -1883.937 eV | 3.54% | Download CIF |
| MACE-OFF | P21/c (14) | 6.932 | 15.858 | 22.879 | 90.00 | 90.78 | 90.00 | -203387.889 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 7.078 | 16.144 | 23.232 | 90.00 | 91.45 | 90.00 | -1873.434 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.635 | 15.051 | 21.781 | 90.00 | 96.01 | 90.00 | -1884.030 eV | 3.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.985 | 15.816 | 22.643 | 90.00 | 90.44 | 90.00 | -203387.875 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.082 | 16.021 | 23.154 | 90.00 | 91.07 | 90.00 | -1873.270 eV | 0.44% | 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.