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) | 9.423 | 9.830 | 10.039 | 101.61 | 112.01 | 112.23 | - | - | Download CIF |
| MACE | P-1 (2) | 9.328 | 9.714 | 10.040 | 113.94 | 99.34 | 112.05 | -480.601 eV | 2.70% | Download CIF |
| MACE-OFF Best | P-1 (2) | 9.289 | 9.777 | 9.942 | 101.86 | 112.36 | 112.44 | -72051.979 kJ/mol | 0.56% | Download CIF |
| UMA | P-1 (2) | 9.530 | 9.957 | 10.153 | 101.57 | 112.21 | 112.20 | -476.924 eV | 0.62% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.422 | 9.628 | 9.903 | 113.01 | 98.89 | 112.86 | -480.597 eV | 2.90% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.431 | 9.761 | 9.975 | 113.64 | 99.49 | 114.02 | -72051.980 kJ/mol | 2.68% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.616 | 9.914 | 10.190 | 101.21 | 112.31 | 112.92 | -476.891 eV | 0.86% | 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.