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) | 5.318 | 17.546 | 14.618 | 90.00 | 103.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.571 | 15.673 | 15.264 | 90.00 | 109.35 | 90.00 | -909.955 eV | 3.85% | Download CIF |
| MACE-OFF | P21/c (14) | 5.100 | 17.458 | 14.062 | 90.00 | 100.57 | 90.00 | -119554.847 kJ/mol | 1.67% | Download CIF |
| UMA Best | P21/c (14) | 5.290 | 17.405 | 14.575 | 90.00 | 102.95 | 90.00 | -903.677 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.556 | 15.703 | 15.263 | 90.00 | 109.18 | 90.00 | -909.951 eV | 3.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.944 | 17.865 | 13.878 | 90.00 | 98.73 | 90.00 | -119554.879 kJ/mol | 2.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.112 | 17.964 | 14.534 | 90.00 | 100.47 | 90.00 | -903.574 eV | 1.42% | 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.