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) | 10.840 | 13.111 | 13.929 | 89.38 | 68.31 | 71.56 | - | - | Download CIF |
| MACE | P-1 (2) | 10.836 | 12.573 | 13.811 | 89.62 | 67.70 | 74.63 | -1218.980 eV | 1.19% | Download CIF |
| MACE-OFF | P-1 (2) | 10.659 | 13.074 | 13.752 | 89.19 | 68.41 | 71.64 | -143128.398 kJ/mol | 0.57% | Download CIF |
| UMA Best | P-1 (2) | 10.906 | 13.173 | 14.004 | 89.25 | 68.26 | 71.60 | -1211.163 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.895 | 12.569 | 13.836 | 89.59 | 67.14 | 74.44 | -1218.976 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.750 | 13.024 | 13.677 | 76.25 | 67.91 | 72.15 | -143128.366 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.054 | 13.180 | 13.872 | 75.99 | 68.34 | 72.40 | -1210.848 eV | 1.80% | 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.