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) | 7.500 | 7.800 | 28.900 | 90.00 | 95.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.228 | 7.702 | 29.123 | 90.00 | 97.50 | 90.00 | -1127.200 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 7.362 | 7.687 | 28.615 | 90.00 | 93.81 | 90.00 | -132382.340 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 7.503 | 7.803 | 28.917 | 90.00 | 94.99 | 90.00 | -1120.272 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.474 | 7.766 | 27.476 | 90.00 | 94.96 | 90.00 | -1127.244 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.376 | 7.644 | 28.353 | 90.00 | 93.42 | 90.00 | -132382.291 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.617 | 7.714 | 28.683 | 90.00 | 94.39 | 90.00 | -1120.079 eV | 0.63% | 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.