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 | P212121 (19) | 5.435 | 9.559 | 20.124 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.421 | 9.557 | 19.495 | 90.00 | 90.00 | 90.00 | -654.649 eV | 0.57% | Download CIF |
| MACE-OFF | P212121 (19) | 5.423 | 9.476 | 19.781 | 90.00 | 90.00 | 90.00 | -102963.257 kJ/mol | 0.47% | Download CIF |
| UMA Best | P212121 (19) | 5.470 | 9.616 | 20.245 | 90.00 | 90.00 | 90.00 | -651.862 eV | 0.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.354 | 9.708 | 19.209 | 90.00 | 90.00 | 90.00 | -654.601 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.280 | 9.605 | 19.844 | 90.00 | 90.00 | 90.00 | -102963.229 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.251 | 9.937 | 20.417 | 90.00 | 90.00 | 90.00 | -651.729 eV | 1.47% | 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.