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 | C2/c (15) | 18.935 | 10.977 | 14.764 | 90.00 | 99.07 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 18.929 | 10.966 | 14.749 | 90.00 | 99.13 | 90.00 | -2038.733 eV | 0.04% | Download CIF |
| MACE-OFF | C2/c (15) | 18.649 | 10.955 | 14.220 | 90.00 | 103.24 | 90.00 | -228027.968 kJ/mol | 1.29% | Download CIF |
| UMA | C2/c (15) | 18.863 | 10.989 | 14.582 | 90.00 | 99.85 | 90.00 | -2025.966 eV | 0.36% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.415 | 10.948 | 14.826 | 90.00 | 102.16 | 90.00 | -2038.744 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.296 | 11.002 | 14.222 | 90.00 | 103.68 | 90.00 | -228028.009 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.277 | 11.089 | 14.810 | 90.00 | 101.11 | 90.00 | -2025.789 eV | 0.99% | 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.