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) | 12.035 | 14.498 | 30.215 | 93.04 | 96.61 | 113.70 | - | - | Download CIF |
| MACE | P-1 (2) | 11.914 | 14.303 | 30.539 | 91.98 | 97.28 | 112.58 | -2911.943 eV | 0.83% | Download CIF |
| MACE-OFF Best | P-1 (2) | 12.041 | 14.498 | 30.214 | 93.06 | 96.60 | 113.65 | -574467.609 kJ/mol | 0.02% | Download CIF |
| UMA | P-1 (2) | 12.249 | 14.777 | 30.843 | 94.22 | 95.03 | 114.48 | -2907.290 eV | 1.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.755 | 14.238 | 30.852 | 92.28 | 96.83 | 112.37 | -2912.197 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 12.068 | 14.549 | 30.101 | 92.51 | 97.29 | 113.03 | -574466.683 kJ/mol | 0.34% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.205 | 14.806 | 30.985 | 93.80 | 95.69 | 114.18 | -2906.566 eV | 1.22% | 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.