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) | 15.290 | 7.258 | 27.052 | 90.00 | 113.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.501 | 7.193 | 25.922 | 90.00 | 113.17 | 90.00 | -1933.348 eV | 1.12% | Download CIF |
| MACE-OFF | P21/c (14) | 15.147 | 7.147 | 26.446 | 90.00 | 113.34 | 90.00 | -235905.000 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 15.292 | 7.259 | 27.057 | 90.00 | 113.68 | 90.00 | -1925.288 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.485 | 7.194 | 25.913 | 90.00 | 113.09 | 90.00 | -1933.350 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.038 | 7.161 | 26.565 | 90.00 | 113.46 | 90.00 | -235904.887 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.170 | 7.245 | 27.303 | 90.00 | 113.73 | 90.00 | -1925.134 eV | 0.32% | 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.