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) | 9.086 | 7.920 | 20.566 | 90.00 | 92.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.687 | 7.867 | 19.331 | 90.00 | 90.63 | 90.00 | -982.517 eV | 2.04% | Download CIF |
| MACE-OFF | P21/c (14) | 8.753 | 7.824 | 20.684 | 90.00 | 92.29 | 90.00 | -139277.864 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 9.078 | 7.913 | 20.559 | 90.00 | 92.77 | 90.00 | -979.755 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.454 | 7.792 | 19.299 | 90.00 | 92.92 | 90.00 | -982.829 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.257 | 7.752 | 19.589 | 90.00 | 90.17 | 90.00 | -139277.554 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.268 | 7.847 | 19.959 | 90.00 | 90.92 | 90.00 | -979.363 eV | 1.15% | 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.