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) | 11.107 | 12.027 | 12.243 | 71.84 | 69.39 | 69.46 | - | - | Download CIF |
| MACE | P-1 (2) | 11.686 | 12.117 | 12.271 | 67.74 | 66.69 | 63.76 | -939.208 eV | 2.19% | Download CIF |
| MACE-OFF | P-1 (2) | 10.881 | 11.584 | 12.026 | 72.72 | 70.30 | 71.21 | -105937.989 kJ/mol | 1.58% | Download CIF |
| UMA Best | P-1 (2) | 11.113 | 12.031 | 12.252 | 71.86 | 69.41 | 69.48 | -937.683 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.918 | 11.475 | 12.547 | 72.51 | 70.31 | 70.15 | -939.002 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.607 | 11.414 | 12.150 | 72.29 | 71.50 | 71.76 | -105938.056 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.911 | 11.739 | 12.633 | 71.79 | 70.19 | 70.19 | -937.586 eV | 1.37% | 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.