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) | 7.151 | 7.508 | 10.891 | 80.60 | 84.84 | 64.89 | - | - | Download CIF |
| MACE | P-1 (2) | 6.883 | 7.514 | 10.613 | 79.72 | 83.95 | 62.83 | -345.853 eV | 1.42% | Download CIF |
| MACE-OFF | P-1 (2) | 7.087 | 7.278 | 10.784 | 79.26 | 84.85 | 65.48 | -43416.430 kJ/mol | 1.00% | Download CIF |
| UMA Best | P-1 (2) | 7.160 | 7.510 | 10.906 | 80.57 | 84.84 | 64.90 | -344.910 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.890 | 7.502 | 10.620 | 95.44 | 96.13 | 116.83 | -345.851 eV | 8.27% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.017 | 7.244 | 10.830 | 78.44 | 84.39 | 66.01 | -43416.427 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.108 | 7.325 | 10.887 | 80.47 | 84.78 | 65.60 | -344.918 eV | 0.60% | 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.