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) | 3.989 | 10.621 | 31.932 | 90.00 | 95.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.984 | 10.609 | 31.466 | 90.00 | 94.71 | 90.00 | -915.088 eV | 0.32% | Download CIF |
| MACE-OFF | P21/c (14) | 3.823 | 10.252 | 31.590 | 90.00 | 96.07 | 90.00 | -97513.569 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21/c (14) | 3.980 | 10.589 | 31.798 | 90.00 | 95.16 | 90.00 | -910.954 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.788 | 7.437 | 30.657 | 90.00 | 91.72 | 90.00 | -915.067 eV | 13.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.514 | 7.086 | 32.018 | 90.00 | 92.03 | 90.00 | -97513.726 kJ/mol | 12.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.218 | 8.085 | 32.292 | 90.00 | 92.92 | 90.00 | -910.325 eV | 9.50% | 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.