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) | 5.409 | 23.960 | 9.489 | 90.00 | 96.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.499 | 23.481 | 9.073 | 90.00 | 94.67 | 90.00 | -812.839 eV | 1.47% | Download CIF |
| MACE-OFF | P21/c (14) | 5.351 | 23.694 | 9.264 | 90.00 | 96.15 | 90.00 | -93516.285 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 5.395 | 23.995 | 9.493 | 90.00 | 95.95 | 90.00 | -809.643 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.498 | 23.429 | 9.076 | 90.00 | 94.70 | 90.00 | -812.833 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.095 | 23.659 | 9.730 | 90.00 | 97.09 | 90.00 | -93516.201 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.196 | 23.938 | 9.796 | 90.00 | 96.91 | 90.00 | -809.567 eV | 1.29% | 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.