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) | 24.966 | 9.487 | 16.716 | 90.00 | 105.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 24.543 | 9.051 | 16.700 | 90.00 | 105.75 | 90.00 | -2674.927 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 24.404 | 9.162 | 16.453 | 90.00 | 105.94 | 90.00 | -270896.127 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 24.665 | 9.436 | 16.836 | 90.00 | 105.97 | 90.00 | -2662.118 eV | 0.44% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.841 | 8.864 | 17.448 | 90.00 | 106.05 | 90.00 | -2675.544 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 24.565 | 9.032 | 16.524 | 90.00 | 107.42 | 90.00 | -270897.104 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 24.932 | 9.279 | 16.989 | 90.00 | 106.86 | 90.00 | -2663.092 eV | 0.77% | 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.