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) | 10.233 | 11.256 | 13.314 | 70.80 | 84.13 | 71.01 | - | - | Download CIF |
| MACE | P-1 (2) | 10.041 | 11.162 | 13.122 | 72.13 | 84.17 | 70.48 | -900.720 eV | 0.87% | Download CIF |
| MACE-OFF | P-1 (2) | 10.070 | 11.079 | 13.057 | 70.93 | 83.84 | 70.97 | -93752.664 kJ/mol | 0.89% | Download CIF |
| UMA Best | P-1 (2) | 10.154 | 11.192 | 13.238 | 71.04 | 84.05 | 70.94 | -899.325 eV | 0.36% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.222 | 11.069 | 12.684 | 76.28 | 87.44 | 70.11 | -900.740 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.700 | 10.899 | 12.270 | 73.53 | 87.02 | 69.91 | -93752.539 kJ/mol | 3.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.796 | 11.074 | 12.521 | 72.13 | 87.05 | 70.49 | -899.157 eV | 2.62% | 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.