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 | P41 (76) | 13.640 | 13.640 | 8.299 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P41 (76) | 13.293 | 13.293 | 8.252 | 90.00 | 90.00 | 90.00 | -1046.124 eV | 0.94% | Download CIF |
| MACE-OFF | P41 (76) | 13.281 | 13.281 | 8.234 | 90.00 | 90.00 | 90.00 | -112416.812 kJ/mol | 1.01% | Download CIF |
| UMA Best | P41 (76) | 13.547 | 13.547 | 8.275 | 90.00 | 90.00 | 90.00 | -1042.933 eV | 0.27% | Download CIF |
| GAFF+MACE | P41 (76) | 13.215 | 13.215 | 8.278 | 90.00 | 90.00 | 90.00 | -1046.116 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P41 (76) | 13.814 | 13.814 | 7.885 | 90.00 | 90.00 | 90.00 | -112416.178 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P41 (76) | 14.051 | 14.051 | 7.897 | 90.00 | 90.00 | 90.00 | -1042.148 eV | 1.81% | 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.