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) | 18.872 | 5.988 | 18.747 | 90.00 | 92.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.588 | 5.850 | 18.197 | 90.00 | 92.49 | 90.00 | -1468.997 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 18.714 | 5.794 | 18.349 | 90.00 | 93.11 | 90.00 | -156091.657 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 18.871 | 5.986 | 18.741 | 90.00 | 92.41 | 90.00 | -1462.661 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.666 | 5.807 | 18.203 | 90.00 | 92.58 | 90.00 | -1469.049 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.776 | 5.758 | 18.398 | 90.00 | 93.03 | 90.00 | -156091.652 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.847 | 5.893 | 18.747 | 90.00 | 92.43 | 90.00 | -1462.671 eV | 0.29% | 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.