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 | P21/c (14) | 6.376 | 12.452 | 14.763 | 90.00 | 100.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.356 | 12.235 | 14.244 | 90.00 | 101.89 | 90.00 | -787.474 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 6.280 | 12.130 | 14.469 | 90.00 | 99.72 | 90.00 | -92972.073 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 6.381 | 12.464 | 14.766 | 90.00 | 100.25 | 90.00 | -784.813 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.646 | 12.028 | 13.915 | 90.00 | 104.74 | 90.00 | -787.529 eV | 2.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.527 | 11.979 | 14.194 | 90.00 | 100.84 | 90.00 | -92971.938 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.517 | 12.151 | 14.351 | 90.00 | 100.90 | 90.00 | -784.808 eV | 1.29% | 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.