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) | 9.504 | 10.757 | 15.128 | 90.50 | 105.87 | 114.60 | - | - | Download CIF |
| MACE | P-1 (2) | 9.373 | 10.567 | 14.709 | 90.56 | 106.44 | 114.15 | -872.454 eV | 1.09% | Download CIF |
| MACE-OFF | P-1 (2) | 9.182 | 10.380 | 14.674 | 90.88 | 104.81 | 114.88 | -93798.200 kJ/mol | 1.81% | Download CIF |
| UMA Best | P-1 (2) | 9.395 | 10.665 | 15.078 | 90.05 | 105.88 | 114.63 | -869.920 eV | 0.43% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.303 | 10.518 | 14.483 | 91.65 | 105.53 | 112.69 | -872.417 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.162 | 10.398 | 14.473 | 91.61 | 103.09 | 113.90 | -93798.192 kJ/mol | 2.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.376 | 10.733 | 14.607 | 91.19 | 103.66 | 114.65 | -869.912 eV | 1.11% | 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.