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) | 7.481 | 9.510 | 10.078 | 115.81 | 92.82 | 112.03 | - | - | Download CIF |
| MACE | P-1 (2) | 7.222 | 9.344 | 9.928 | 116.13 | 92.52 | 110.06 | -396.138 eV | 1.36% | Download CIF |
| MACE-OFF | P-1 (2) | 7.375 | 9.452 | 9.866 | 115.88 | 92.43 | 111.80 | -45622.995 kJ/mol | 0.75% | Download CIF |
| UMA Best | P-1 (2) | 7.474 | 9.521 | 10.087 | 115.79 | 92.87 | 111.97 | -393.819 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.102 | 9.278 | 10.002 | 116.24 | 91.05 | 109.00 | -396.146 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.336 | 8.839 | 10.047 | 68.88 | 71.21 | 67.50 | -45622.783 kJ/mol | 12.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.314 | 9.405 | 10.253 | 115.89 | 92.02 | 111.41 | -393.806 eV | 0.98% | 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.