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) | 22.787 | 11.088 | 13.511 | 90.00 | 90.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 22.654 | 10.897 | 13.823 | 90.00 | 93.13 | 90.00 | -2392.777 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 22.514 | 10.980 | 13.296 | 90.00 | 90.19 | 90.00 | -269888.625 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 22.790 | 11.089 | 13.512 | 90.00 | 90.11 | 90.00 | -2385.914 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 22.750 | 10.704 | 13.873 | 90.00 | 94.19 | 90.00 | -2393.081 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 22.585 | 10.987 | 13.254 | 90.00 | 91.96 | 90.00 | -269888.488 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 22.747 | 11.081 | 13.642 | 90.00 | 91.38 | 90.00 | -2385.476 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.