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/m (11) | 7.437 | 8.024 | 11.400 | 90.00 | 92.67 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 7.372 | 7.864 | 11.126 | 90.00 | 95.45 | 90.00 | -429.220 eV | 1.14% | Download CIF |
| MACE-OFF | P21/m (11) | 7.637 | 7.688 | 11.257 | 90.00 | 95.89 | 90.00 | -58981.164 kJ/mol | 1.65% | Download CIF |
| UMA Best | P21/m (11) | 7.447 | 8.025 | 11.426 | 90.00 | 92.76 | 90.00 | -428.126 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 6.976 | 8.374 | 10.982 | 90.00 | 95.23 | 90.00 | -429.902 eV | 2.61% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.474 | 7.762 | 11.256 | 90.00 | 95.10 | 90.00 | -58981.156 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21 (4) | 7.281 | 8.248 | 11.390 | 90.00 | 94.17 | 90.00 | -428.101 eV | 0.97% | 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.