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) | 7.602 | 9.577 | 9.972 | 78.22 | 73.89 | 84.88 | - | - | Download CIF |
| MACE | P-1 (2) | 7.571 | 9.490 | 9.792 | 80.03 | 75.81 | 86.50 | -446.191 eV | 1.01% | Download CIF |
| MACE-OFF | P-1 (2) | 7.345 | 9.135 | 9.841 | 76.86 | 74.96 | 83.40 | -50371.532 kJ/mol | 1.91% | Download CIF |
| UMA Best | P-1 (2) | 7.501 | 9.456 | 9.911 | 78.89 | 74.04 | 85.20 | -445.502 eV | 0.64% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.225 | 9.294 | 10.632 | 76.36 | 80.32 | 77.52 | -446.092 eV | 3.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.188 | 9.134 | 10.734 | 73.93 | 80.49 | 71.53 | -50371.184 kJ/mol | 5.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.324 | 9.281 | 10.731 | 73.71 | 80.97 | 73.08 | -445.154 eV | 4.56% | 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.