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) | 4.469 | 15.566 | 10.070 | 90.00 | 111.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.227 | 15.417 | 9.472 | 90.00 | 106.90 | 90.00 | -439.048 eV | 2.46% | Download CIF |
| MACE-OFF | P21/c (14) | 4.484 | 16.002 | 9.172 | 90.00 | 109.87 | 90.00 | -69053.413 kJ/mol | 2.15% | Download CIF |
| UMA Best | P21/c (14) | 4.488 | 15.507 | 10.199 | 90.00 | 110.18 | 90.00 | -437.057 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.229 | 15.013 | 9.625 | 90.00 | 106.45 | 90.00 | -438.907 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.512 | 14.799 | 9.734 | 90.00 | 106.87 | 90.00 | -69053.146 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.494 | 15.139 | 10.105 | 90.00 | 108.36 | 90.00 | -437.053 eV | 0.88% | 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.