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) | 9.457 | 12.398 | 12.767 | 72.33 | 83.80 | 76.37 | - | - | Download CIF |
| MACE | P-1 (2) | 9.400 | 12.348 | 12.803 | 71.34 | 84.60 | 77.99 | -938.312 eV | 0.53% | Download CIF |
| MACE-OFF | P-1 (2) | 9.013 | 12.471 | 12.544 | 71.73 | 82.83 | 78.25 | -116057.774 kJ/mol | 1.49% | Download CIF |
| UMA Best | P-1 (2) | 9.453 | 12.392 | 12.759 | 72.26 | 83.82 | 76.39 | -936.169 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.436 | 13.345 | 14.047 | 61.69 | 86.10 | 87.13 | -938.423 eV | 6.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.739 | 11.908 | 12.287 | 75.23 | 74.86 | 84.59 | -116057.648 kJ/mol | 3.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.840 | 12.329 | 12.384 | 72.42 | 75.59 | 83.23 | -936.092 eV | 2.67% | 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.