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) | 28.021 | 15.073 | 6.905 | 90.00 | 92.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 27.524 | 14.740 | 7.163 | 90.00 | 92.57 | 90.00 | -2028.060 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 27.377 | 14.310 | 6.811 | 90.00 | 93.54 | 90.00 | -154060.755 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21/c (14) | 28.027 | 15.074 | 6.907 | 90.00 | 92.51 | 90.00 | -2024.485 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 27.755 | 14.692 | 7.052 | 90.00 | 93.72 | 90.00 | -2027.822 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 27.481 | 14.103 | 7.038 | 90.00 | 93.92 | 90.00 | -154060.454 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 27.903 | 14.774 | 7.036 | 90.00 | 93.63 | 90.00 | -2024.343 eV | 0.82% | 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.