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) | 4.363 | 8.325 | 13.541 | 95.65 | 98.46 | 97.77 | - | - | Download CIF |
| MACE | P-1 (2) | 4.336 | 8.320 | 13.128 | 97.09 | 99.34 | 98.44 | -318.603 eV | 0.90% | Download CIF |
| MACE-OFF | P-1 (2) | 4.274 | 8.160 | 13.441 | 95.72 | 98.43 | 97.73 | -38181.775 kJ/mol | 0.80% | Download CIF |
| UMA Best | P-1 (2) | 4.367 | 8.335 | 13.557 | 95.70 | 98.48 | 97.73 | -318.286 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.277 | 8.587 | 12.777 | 79.72 | 83.19 | 80.31 | -318.629 eV | 6.30% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.188 | 8.189 | 13.502 | 97.51 | 96.25 | 96.87 | -38181.775 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.321 | 8.400 | 13.608 | 98.00 | 95.97 | 97.02 | -318.289 eV | 0.91% | 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.