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 | P43212 (96) | 10.483 | 10.483 | 39.576 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43212 (96) | 10.462 | 10.462 | 37.517 | 90.00 | 90.00 | 90.00 | -2988.098 eV | 0.93% | Download CIF |
| MACE-OFF | P43212 (96) | 10.178 | 10.178 | 38.823 | 90.00 | 90.00 | 90.00 | -321309.720 kJ/mol | 1.29% | Download CIF |
| UMA Best | P43212 (96) | 10.484 | 10.484 | 39.578 | 90.00 | 90.00 | 90.00 | -2982.815 eV | 0.01% | Download CIF |
| GAFF+MACE | P43212 (96) | 10.388 | 10.388 | 38.702 | 90.00 | 90.00 | 90.00 | -2986.049 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P43212 (96) | 10.299 | 10.299 | 38.776 | 90.00 | 90.00 | 90.00 | -321309.203 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P43212 (96) | 10.441 | 10.441 | 39.481 | 90.00 | 90.00 | 90.00 | -2982.672 eV | 0.17% | 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.