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 | P1 (1) | 7.860 | 8.350 | 9.303 | 89.29 | 65.49 | 83.27 | - | - | Download CIF |
| MACE | P-1 (2) | 7.676 | 8.216 | 9.101 | 90.01 | 113.78 | 97.40 | -348.510 eV | 6.87% | Download CIF |
| MACE-OFF | P-1 (2) | 7.324 | 7.695 | 8.751 | 81.15 | 67.89 | 84.04 | -45151.757 kJ/mol | 4.48% | Download CIF |
| UMA | P1 (1) | 7.842 | 8.325 | 9.207 | 88.66 | 65.39 | 83.29 | -347.050 eV | 0.33% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.656 | 8.244 | 9.078 | 90.31 | 113.01 | 97.71 | -348.508 eV | 6.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.725 | 8.158 | 9.067 | 88.13 | 66.16 | 82.60 | -45470.369 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 7.842 | 8.309 | 9.253 | 89.09 | 65.53 | 83.32 | -347.042 eV | 0.24% | 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.