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 | P-1 (2) | 7.353 | 12.219 | 15.266 | 97.16 | 90.23 | 90.15 | - | - | Download CIF |
| MACE | P-1 (2) | 7.232 | 12.052 | 15.101 | 98.56 | 90.15 | 90.04 | -939.650 eV | 0.83% | Download CIF |
| MACE-OFF | P-1 (2) | 7.185 | 12.055 | 14.716 | 99.42 | 90.07 | 90.02 | -98058.768 kJ/mol | 1.44% | Download CIF |
| UMA Best | P-1 (2) | 7.317 | 12.242 | 15.004 | 97.62 | 90.12 | 90.04 | -934.008 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.509 | 7.564 | 15.144 | 90.00 | 100.39 | 90.00 | -939.681 eV | 17.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.884 | 7.347 | 14.714 | 90.00 | 99.86 | 90.00 | -98058.687 kJ/mol | 19.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.917 | 7.525 | 14.962 | 90.00 | 98.40 | 90.00 | -933.957 eV | 18.51% | 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.