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) | 5.408 | 9.118 | 16.912 | 98.07 | 96.34 | 102.42 | - | - | Download CIF |
| MACE | P-1 (2) | 5.380 | 8.990 | 16.693 | 99.51 | 95.96 | 101.16 | -560.320 eV | 0.82% | Download CIF |
| MACE-OFF | P-1 (2) | 5.215 | 8.996 | 16.494 | 96.83 | 96.75 | 102.35 | -48236.068 kJ/mol | 1.39% | Download CIF |
| UMA Best | P-1 (2) | 5.413 | 9.132 | 16.922 | 98.02 | 96.36 | 102.42 | -558.372 eV | 0.06% | Download CIF |
| GAFF+MACE | P1 (1) | 5.257 | 8.798 | 18.045 | 95.40 | 95.64 | 106.39 | -560.064 eV | 2.85% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.066 | 8.798 | 17.705 | 95.19 | 95.63 | 104.87 | -48235.936 kJ/mol | 2.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.199 | 8.861 | 18.227 | 96.03 | 95.11 | 105.01 | -558.156 eV | 2.95% | 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.